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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:38:39 UTC

Update Date

2021-09-26 22:59:26 UTC

HMDB ID

HMDB0248900

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-

Description

Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))- belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review very few articles have been published on Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butanediamide, n4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-n1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2s-(n4(r*),2r*,3s*))- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112104382D          

 35 35  0  0  0  0            999 V2000
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 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0248900
     RDKit          3D
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydrox...
 73 73  0  0  0  0  0  0  0  0999 V2000
    4.4627    1.7119    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 73  1  0
M  END

  Mrv1652309112104382D          

 35 35  0  0  0  0            999 V2000
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248900

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N4O6S/c1-15(2)13-19(20(23(32)28-34)14-35-18-10-8-17(30)9-11-18)22(31)27-21(24(33)25-4)7-5-6-12-26-16(3)29/h8-11,15,19-21,30,34H,5-7,12-14H2,1-4H3,(H,25,33)(H,26,29)(H,27,31)(H,28,32)

> <INCHI_KEY>
JXPAEGFEJLMUOM-UHFFFAOYSA-N

> <FORMULA>
C24H38N4O6S

> <MOLECULAR_WEIGHT>
510.65

> <EXACT_MASS>
510.251206134

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.44910976348371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-[5-acetamido-1-(methylcarbamoyl)pentyl]-N-hydroxy-2-{[(4-hydroxyphenyl)sulfanyl]methyl}-3-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.0526076243333327

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.511187516606242

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.74685244849589

> <JCHEM_PKA_STRONGEST_BASIC>
-0.603882562716623

> <JCHEM_POLAR_SURFACE_AREA>
156.85999999999999

> <JCHEM_REFRACTIVITY>
135.15609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[5-acetamido-1-(methylcarbamoyl)pentyl]-N-hydroxy-2-{[(4-hydroxyphenyl)sulfanyl]methyl}-3-(2-methylpropyl)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248900
     RDKit          3D
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydrox...
 73 73  0  0  0  0  0  0  0  0999 V2000
    4.4627    1.7119    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.7438    0.4944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -0.3300    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -0.3775    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -1.2771    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -1.7493   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.5023   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -1.7140   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -2.3138   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201   -1.2952   -0.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    0.0533   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9768    1.0658   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    0.4782   -1.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.5550    0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.5005    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -1.2419   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    0.5447    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    1.8862   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    2.1143   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    1.8643   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    3.6487   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.1055    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    1.1819    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    0.7754    1.9137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    0.2316    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362    0.3295   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944   -0.2329   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443   -0.8821   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589   -1.4958   -2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -0.9837   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128   -0.4221    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -1.1363    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -1.6055    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -1.6784    2.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -2.2114    2.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    2.0230    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    2.5358    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.1469    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.8772   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -2.1790    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.9543   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -2.4410   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -3.3839   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -3.0277   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.7776   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -1.5018    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -3.2592   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -2.2521   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -1.6144    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    0.6629    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    1.6968    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    1.8318   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.1265    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.6744    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    2.1119    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    2.6366    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    1.6081   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    2.4878   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.7888   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    2.1985   -3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    3.9275   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    3.9655   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    4.1778   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -0.3172   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.5802    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    2.0795    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    0.8393   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647   -0.1838   -2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2486   -2.4792   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9902   -1.4856    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986   -0.4420    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -2.6868    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -3.2214    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 22 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 31 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  0
 35 73  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   0.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.043  -1.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.413  -1.889   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.207  -2.393   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.916  -3.906   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.461  -4.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.704  -3.401   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -2.159  -3.906   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -3.323  -2.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.778  -3.401   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.942  -2.393   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.651  -0.881   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.196  -0.377   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.032  -1.385   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.815   0.127   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.170  -5.922   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.286  -6.426   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       1.043  -8.442   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.080  -4.914   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.789  -6.426   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       4.535  -4.410   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.699  -5.418   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.154  -4.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.318  -5.922   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.774  -5.418   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.938  -6.426   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.393  -5.922   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      13.557  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.012  -6.426   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.266  -8.442   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.408  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.953  -7.434   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       6.572  -7.938   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.281  -9.450   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   23   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

COMPND    HMDB0248900
HETATM    1  C1  UNL     1       4.463   1.712   1.215  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.573   0.744   0.494  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.024  -0.330   1.302  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.346  -0.378   2.501  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.061  -1.277   0.654  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.358  -1.749  -0.694  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.608  -2.502  -0.935  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.836  -1.714  -0.661  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.171  -2.314  -1.062  1.00  0.00           C  
HETATM   10  N2  UNL     1       7.120  -1.295  -0.509  1.00  0.00           N  
HETATM   11  C8  UNL     1       7.128   0.053  -0.838  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.977   1.066  -0.234  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.301   0.478  -1.739  1.00  0.00           O  
HETATM   14  N3  UNL     1       0.810  -0.555   0.768  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.377  -0.501   0.028  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.553  -1.242  -0.940  1.00  0.00           O  
HETATM   17  C11 UNL     1      -1.317   0.545   0.539  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.036   1.886  -0.023  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.120   2.114  -1.461  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.407   1.864  -2.159  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.879   3.649  -1.638  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.708   0.106   0.816  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.479   1.182   1.405  1.00  0.00           C  
HETATM   24  S1  UNL     1      -5.128   0.775   1.914  1.00  0.00           S  
HETATM   25  C18 UNL     1      -6.135   0.232   0.565  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.736   0.330  -0.719  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.494  -0.233  -1.753  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.644  -0.882  -1.403  1.00  0.00           C  
HETATM   29  O4  UNL     1      -8.459  -1.496  -2.384  1.00  0.00           O  
HETATM   30  C22 UNL     1      -8.076  -0.984  -0.123  1.00  0.00           C  
HETATM   31  C23 UNL     1      -7.313  -0.422   0.839  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.628  -1.136   1.673  1.00  0.00           C  
HETATM   33  O5  UNL     1      -1.451  -1.606   1.839  1.00  0.00           O  
HETATM   34  N4  UNL     1      -3.804  -1.678   2.183  1.00  0.00           N  
HETATM   35  O6  UNL     1      -4.809  -2.211   2.665  1.00  0.00           O  
HETATM   36  H1  UNL     1       5.156   2.023   0.428  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.829   2.536   1.559  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.011   1.147   2.004  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.361   0.877  -0.468  1.00  0.00           H  
HETATM   40  H5  UNL     1       1.932  -2.179   1.303  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.317  -0.954  -1.468  1.00  0.00           H  
HETATM   42  H7  UNL     1       1.500  -2.441  -1.018  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.637  -3.384  -0.167  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.630  -3.028  -1.905  1.00  0.00           H  
HETATM   45  H10 UNL     1       4.758  -0.778  -1.199  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.928  -1.502   0.453  1.00  0.00           H  
HETATM   47  H12 UNL     1       6.393  -3.259  -0.609  1.00  0.00           H  
HETATM   48  H13 UNL     1       6.206  -2.252  -2.158  1.00  0.00           H  
HETATM   49  H14 UNL     1       7.864  -1.614   0.191  1.00  0.00           H  
HETATM   50  H15 UNL     1       8.801   0.663   0.426  1.00  0.00           H  
HETATM   51  H16 UNL     1       7.370   1.697   0.519  1.00  0.00           H  
HETATM   52  H17 UNL     1       8.408   1.832  -0.916  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.771   0.127   1.648  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.924   0.674   1.653  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.056   2.112   0.260  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.593   2.637   0.567  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.324   1.608  -2.031  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.275   2.488  -1.750  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.685   0.789  -2.202  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.296   2.199  -3.215  1.00  0.00           H  
HETATM   61  H26 UNL     1       0.165   3.927  -1.507  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.329   3.965  -2.625  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.448   4.178  -0.851  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.184  -0.317  -0.138  1.00  0.00           H  
HETATM   65  H30 UNL     1      -2.869   1.580   2.293  1.00  0.00           H  
HETATM   66  H31 UNL     1      -3.590   2.080   0.698  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.866   0.839  -1.018  1.00  0.00           H  
HETATM   68  H33 UNL     1      -6.165  -0.184  -2.806  1.00  0.00           H  
HETATM   69  H34 UNL     1      -8.249  -2.479  -2.573  1.00  0.00           H  
HETATM   70  H35 UNL     1      -8.990  -1.486   0.178  1.00  0.00           H  
HETATM   71  H36 UNL     1      -7.599  -0.442   1.926  1.00  0.00           H  
HETATM   72  H37 UNL     1      -3.048  -2.687   2.780  1.00  0.00           H  
HETATM   73  H38 UNL     1      -4.883  -3.221   2.675  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39
CONECT    3    4    4    5
CONECT    5    6   14   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49
CONECT   11   12   13   13
CONECT   12   50   51   52
CONECT   14   15   53
CONECT   15   16   16   17
CONECT   17   18   22   54
CONECT   18   19   55   56
CONECT   19   20   21   57
CONECT   20   58   59   60
CONECT   21   61   62   63
CONECT   22   23   32   64
CONECT   23   24   65   66
CONECT   24   25
CONECT   25   26   26   31
CONECT   26   27   67
CONECT   27   28   28   68
CONECT   28   29   30
CONECT   29   69
CONECT   30   31   31   70
CONECT   31   71
CONECT   32   33   33   34
CONECT   34   35   72
CONECT   35   73
END

HMDB0248900
     RDKit          3D
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydrox...
 73 73  0  0  0  0  0  0  0  0999 V2000
    4.4627    1.7119    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.7438    0.4944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -0.3300    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -0.3775    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -1.2771    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -1.7493   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.5023   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -1.7140   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -2.3138   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201   -1.2952   -0.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    0.0533   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9768    1.0658   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    0.4782   -1.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.5550    0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.5005    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -1.2419   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    0.5447    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    1.8862   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    2.1143   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    1.8643   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    3.6487   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.1055    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    1.1819    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    0.7754    1.9137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    0.2316    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362    0.3295   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944   -0.2329   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443   -0.8821   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589   -1.4958   -2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -0.9837   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128   -0.4221    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -1.1363    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -1.6055    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -1.6784    2.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -2.2114    2.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    2.0230    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    2.5358    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.1469    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.8772   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -2.1790    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.9543   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -2.4410   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -3.3839   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -3.0277   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.7776   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -1.5018    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -3.2592   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -2.2521   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -1.6144    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    0.6629    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    1.6968    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    1.8318   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.1265    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.6744    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    2.1119    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    2.6366    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    1.6081   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    2.4878   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.7888   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    2.1985   -3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    3.9275   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    3.9655   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    4.1778   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -0.3172   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.5802    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    2.0795    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    0.8393   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647   -0.1838   -2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2486   -2.4792   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9902   -1.4856    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986   -0.4420    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -2.6868    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -3.2214    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 22 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 31 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  0
 35 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈N₄O₆S

Average Molecular Weight

510.65

Monoisotopic Molecular Weight

510.251206134

IUPAC Name

N'-[5-acetamido-1-(methylcarbamoyl)pentyl]-N-hydroxy-2-{[(4-hydroxyphenyl)sulfanyl]methyl}-3-(2-methylpropyl)butanediamide

Traditional Name

N'-[5-acetamido-1-(methylcarbamoyl)pentyl]-N-hydroxy-2-{[(4-hydroxyphenyl)sulfanyl]methyl}-3-(2-methylpropyl)succinamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO

InChI Identifier

InChI=1S/C24H38N4O6S/c1-15(2)13-19(20(23(32)28-34)14-35-18-10-8-17(30)9-11-18)22(31)27-21(24(33)25-4)7-5-6-12-26-16(3)29/h8-11,15,19-21,30,34H,5-7,12-14H2,1-4H3,(H,25,33)(H,26,29)(H,27,31)(H,28,32)

InChI Key

JXPAEGFEJLMUOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Thiophenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkylarylthioether
Phenol
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.7	ALOGPS
logP	1.05	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-0.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.86 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	135.16 m³·mol⁻¹	ChemAxon
Polarizability	55.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.298	30932474
DeepCCS	[M-H]-	209.94	30932474
DeepCCS	[M-2H]-	243.636	30932474
DeepCCS	[M+Na]+	219.08	30932474
AllCCS	[M+H]+	222.4	32859911
AllCCS	[M+H-H2O]+	221.1	32859911
AllCCS	[M+NH4]+	223.6	32859911
AllCCS	[M+Na]+	224.0	32859911
AllCCS	[M-H]-	208.2	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	212.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-	CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO	5124.9	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-	CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO	3420.3	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-	CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO	4399.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #1	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C	4229.3	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #1	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C	3910.4	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #1	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C	5243.2	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #10	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	4003.4	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #10	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	3886.8	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #10	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	5615.5	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #2	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO	4109.0	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #2	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO	3895.2	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #2	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO	5363.5	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #3	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C	4079.3	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #3	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C	3850.1	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #3	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C	5294.7	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #4	CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C	4154.9	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #4	CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C	3839.1	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #4	CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C	5425.6	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #5	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4071.5	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #5	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4011.3	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #5	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	5495.9	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #6	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C	4059.8	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #6	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C	3950.5	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #6	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C	5435.3	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #7	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C	4124.7	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #7	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C	3953.2	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #7	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C	5555.1	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #8	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C	3963.5	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #8	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C	3935.1	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #8	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C	5556.9	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #9	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C	4015.8	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #9	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C	3931.3	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TMS,isomer #9	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C	5683.4	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #1	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4113.0	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #1	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3963.5	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #1	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4986.9	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #10	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	3931.0	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #10	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	3932.8	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #10	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	5289.0	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #2	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C	4111.2	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #2	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C	3915.2	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #2	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C	4937.2	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #3	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C	4150.5	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #3	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C	3915.5	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #3	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C	5072.0	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #4	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C	4018.6	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #4	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C	3899.3	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #4	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C	5025.8	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #5	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C	4063.7	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #5	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C	3895.9	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #5	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C	5165.6	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #6	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	4043.2	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #6	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	3856.2	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #6	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	5109.3	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #7	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C)[Si](C)(C)C	3996.2	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #7	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C)[Si](C)(C)C	3992.1	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #7	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C)[Si](C)(C)C	5111.4	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #8	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4016.4	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #8	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4000.1	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #8	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	5252.0	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	4028.3	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	3950.5	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	5200.2	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #1	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C)[Si](C)(C)C	4066.4	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #1	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C)[Si](C)(C)C	3971.6	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #1	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C)[Si](C)(C)C	4693.9	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #2	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4070.7	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #2	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3971.3	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #2	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4872.9	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #3	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	4084.5	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #3	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	3930.2	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #3	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	4832.2	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #4	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	4004.3	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #4	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	3916.5	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #4	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	4900.5	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #5	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3976.9	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #5	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4003.7	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,4TMS,isomer #5	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4962.2	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,5TMS,isomer #1	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4064.7	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,5TMS,isomer #1	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4000.5	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,5TMS,isomer #1	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4655.7	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #1	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C(C)(C)C	4766.2	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #1	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C(C)(C)C	4255.1	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #1	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C(C)(C)C	5247.0	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #10	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4513.5	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #10	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4198.8	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #10	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5466.2	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #2	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO	4596.6	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #2	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO	4222.9	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #2	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO	5316.8	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #3	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4612.3	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #3	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4190.8	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #3	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	5250.2	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #4	CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4652.5	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #4	CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4187.5	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #4	CNC(=O)C(CCCCNC(C)=O)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C	5379.6	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #5	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4600.7	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #5	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4311.3	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #5	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5399.3	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #6	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4618.3	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #6	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4269.5	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #6	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	5356.1	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #7	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C)[Si](C)(C)C(C)(C)C	4653.5	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #7	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C)[Si](C)(C)C(C)(C)C	4270.0	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #7	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C)[Si](C)(C)C(C)(C)C	5459.9	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #8	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4457.1	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #8	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4234.7	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #8	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	5403.6	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #9	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4504.3	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #9	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4232.9	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,2TBDMS,isomer #9	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C	5532.7	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #1	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4867.6	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #1	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4416.1	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #1	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5025.8	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #10	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4619.3	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #10	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4365.2	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #10	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5236.3	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #2	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4886.4	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #2	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4384.2	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #2	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4986.3	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #3	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C)[Si](C)(C)C(C)(C)C	4922.0	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #3	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C)[Si](C)(C)C(C)(C)C	4381.2	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #3	CC(=O)NCCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C)[Si](C)(C)C(C)(C)C	5115.8	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #4	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4726.7	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #4	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	4350.3	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #4	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C	5021.8	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #5	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4750.4	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #5	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4346.5	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #5	CNC(=O)C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C	5172.5	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #6	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4774.3	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #6	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4319.0	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #6	CNC(=O)C(CCCCNC(C)=O)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5113.1	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #7	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4711.0	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #7	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4430.7	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #7	CC(=O)N(CCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)NO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5120.6	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #8	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4739.7	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #8	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4428.9	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #8	CC(=O)N(CCCCC(NC(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5235.1	Standard polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4774.3	Semi standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4396.6	Standard non polar	33892256
Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-,3TBDMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)C(CSC1=CC=C(O)C=C1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5198.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- 10V, Positive-QTOF	splash10-03di-0112950000-86e15ca38df3ca96f2fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- 20V, Positive-QTOF	splash10-03di-1556910000-e2776a966955f1a26ed0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- 40V, Positive-QTOF	splash10-0fba-3972000000-8535b5e73509f95f4665	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- 10V, Negative-QTOF	splash10-0a4i-9100520000-e50bd825fa7d7fcd1caa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- 20V, Negative-QTOF	splash10-0a4i-9520200000-02ace22e9f00a1874fff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- 40V, Negative-QTOF	splash10-004l-5921000000-9eaacceda47fde188cf7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78392379

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))- (HMDB0248900)

MOL for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-)

3D MOL for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-)

3D SDF for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-)

3D-SDF for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-)

PDB for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-)

3D PDB for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-)

SMILES for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-)

INCHI for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-)

Structure for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-)

3D Structure for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Showing metabocard for Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))- (HMDB0248900)

MOL for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-)

3D MOL for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-)

3D SDF for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-)

3D-SDF for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-)

PDB for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-)

3D PDB for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-)

SMILES for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-)

INCHI for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-)

Structure for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-)

3D Structure for HMDB0248900 (Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R),2R,3S*))-)