Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:31:46 UTC

Update Date

2021-09-26 22:58:29 UTC

HMDB ID

HMDB0248283

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-

Description

2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-, also known as 1-pyridin-2-yl-N-(4-(1,4,7-triazacyclotetradecan-4-ylmethyl)benzyl)methanamine, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review very few articles have been published on 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-pyridinemethanamine, n-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- 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

  Mrv1652309112103322D          

 30 32  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0248283
     RDKit          3D
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)pheny...
 68 70  0  0  0  0  0  0  0  0999 V2000
   10.4437   -0.8458    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671   -1.2270    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4057   -0.8626   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   -0.1492   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    0.3496   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -0.4477   -0.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    0.3836   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -0.0766   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -1.3599   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -1.6783   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -0.7125   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -1.0289   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.5747   -0.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    0.8369   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    1.1387    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    1.8576    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    1.0409    1.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    1.0102    2.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    0.4459    2.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -0.1652    1.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3981    0.1874    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3080    0.1530   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -1.0424   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925   -0.5273   -1.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -1.4394   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.8853   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.5724   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.9040   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901    0.1862    1.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3719   -0.1253    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520   -1.1105    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111   -1.7803   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947   -1.1910   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.4310   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709    0.4241   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -0.5129   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    0.2788    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    1.4083   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -2.1509   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.7062   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -2.1981   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   -0.8979   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.0833   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    1.4778   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    1.7923    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.2351    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    2.7389    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    2.2129    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    0.0416    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    0.3215    3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122    2.0051    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800   -0.3370    3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284    1.2716    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310   -1.2098    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6689    1.2050    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1761   -0.5049    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3179   -0.0766   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708    1.0689   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405   -1.2252   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897   -1.9068   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    0.4322   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -1.7523   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -2.4050   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -1.6514   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.0787   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    1.4178   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.9496   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3363    0.2071    3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 30  1  1  0
 28  8  1  0
 26 13  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 30 68  1  0
M  END

  Mrv1652309112103322D          

 30 32  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248283

> <DATABASE_NAME>
hmdb

> <SMILES>
C(NCC1=CC=CC=N1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N6/c1-2-13-29-24(5-1)20-28-19-22-6-8-23(9-7-22)21-30-17-4-12-26-15-14-25-10-3-11-27-16-18-30/h1-2,5-9,13,25-28H,3-4,10-12,14-21H2

> <INCHI_KEY>
CWJJHESJXJQCJA-UHFFFAOYSA-N

> <FORMULA>
C24H38N6

> <MOLECULAR_WEIGHT>
410.61

> <EXACT_MASS>
410.315795248

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.26360000223748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(pyridin-2-yl)methyl]({4-[(1,4,8,11-tetraazacyclotetradecan-1-yl)methyl]phenyl}methyl)amine

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.9164482829999985

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
9.931346359152418

> <JCHEM_POLAR_SURFACE_AREA>
64.25

> <JCHEM_REFRACTIVITY>
125.7172

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(pyridin-2-ylmethyl)({[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl})amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248283
     RDKit          3D
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)pheny...
 68 70  0  0  0  0  0  0  0  0999 V2000
   10.4437   -0.8458    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671   -1.2270    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4057   -0.8626   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   -0.1492   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    0.3496   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -0.4477   -0.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    0.3836   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -0.0766   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -1.3599   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -1.6783   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -0.7125   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -1.0289   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.5747   -0.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    0.8369   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    1.1387    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    1.8576    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    1.0409    1.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    1.0102    2.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    0.4459    2.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -0.1652    1.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3981    0.1874    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3080    0.1530   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -1.0424   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925   -0.5273   -1.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -1.4394   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.8853   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.5724   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.9040   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901    0.1862    1.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3719   -0.1253    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520   -1.1105    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111   -1.7803   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947   -1.1910   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.4310   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709    0.4241   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -0.5129   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    0.2788    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    1.4083   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -2.1509   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.7062   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -2.1981   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   -0.8979   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.0833   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    1.4778   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    1.7923    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.2351    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    2.7389    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    2.2129    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    0.0416    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    0.3215    3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122    2.0051    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800   -0.3370    3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284    1.2716    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310   -1.2098    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6689    1.2050    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1761   -0.5049    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3179   -0.0766   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708    1.0689   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405   -1.2252   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897   -1.9068   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    0.4322   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -1.7523   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -2.4050   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -1.6514   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.0787   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    1.4178   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.9496   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3363    0.2071    3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 30  1  1  0
 28  8  1  0
 26 13  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 30 68  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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.001 -11.550   0.000  0.00  0.00           N+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    1                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0248283
HETATM    1  C1  UNL     1      10.444  -0.846   1.601  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.467  -1.227   0.241  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.406  -0.863  -0.576  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.345  -0.149  -0.097  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.208   0.350  -0.866  1.00  0.00           C  
HETATM    6  N1  UNL     1       6.007  -0.448  -0.916  1.00  0.00           N  
HETATM    7  C6  UNL     1       4.939   0.384  -0.257  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.569  -0.077  -0.435  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.123  -1.360  -0.452  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.813  -1.678  -0.730  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.829  -0.712  -1.012  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.502  -1.029  -1.441  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.699  -0.575  -0.838  1.00  0.00           N  
HETATM   14  C12 UNL     1      -1.879   0.837  -0.601  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.518   1.139   0.842  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.716   1.858   1.496  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.904   1.041   1.478  1.00  0.00           N  
HETATM   18  C15 UNL     1      -4.568   1.010   2.759  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.970   0.446   2.638  1.00  0.00           C  
HETATM   20  N4  UNL     1      -6.138  -0.165   1.329  1.00  0.00           N  
HETATM   21  C17 UNL     1      -7.398   0.187   0.703  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.308   0.153  -0.810  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.408  -1.042  -1.232  1.00  0.00           C  
HETATM   24  N5  UNL     1      -5.092  -0.527  -1.229  1.00  0.00           N  
HETATM   25  C20 UNL     1      -4.018  -1.439  -1.250  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.773  -0.885  -1.864  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.302   0.572  -0.975  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.599   0.904  -0.709  1.00  0.00           C  
HETATM   29  N6  UNL     1       8.390   0.186   1.232  1.00  0.00           N  
HETATM   30  C24 UNL     1       9.372  -0.125   2.067  1.00  0.00           C  
HETATM   31  H1  UNL     1      11.252  -1.110   2.272  1.00  0.00           H  
HETATM   32  H2  UNL     1      11.311  -1.780  -0.112  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.495  -1.191  -1.597  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.007   1.431  -0.626  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.571   0.424  -1.957  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.687  -0.513  -1.917  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.272   0.279   0.850  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.084   1.408  -0.624  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.867  -2.151  -0.241  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.504  -2.706  -0.737  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.603  -2.198  -1.334  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.632  -0.898  -2.561  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.004   1.083  -0.699  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.447   1.478  -1.362  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.655   1.792   0.955  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.367   0.235   1.456  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.883   2.739   0.809  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.414   2.213   2.476  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.607   0.042   1.251  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.954   0.322   3.401  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.612   2.005   3.264  1.00  0.00           H  
HETATM   52  H22 UNL     1      -6.080  -0.337   3.419  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.728   1.272   2.755  1.00  0.00           H  
HETATM   54  H24 UNL     1      -6.031  -1.210   1.341  1.00  0.00           H  
HETATM   55  H25 UNL     1      -7.669   1.205   1.008  1.00  0.00           H  
HETATM   56  H26 UNL     1      -8.176  -0.505   1.064  1.00  0.00           H  
HETATM   57  H27 UNL     1      -8.318  -0.077  -1.204  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.971   1.069  -1.289  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.741  -1.225  -2.302  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.590  -1.907  -0.583  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.977   0.432  -1.536  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.775  -1.752  -0.231  1.00  0.00           H  
HETATM   63  H33 UNL     1      -4.310  -2.405  -1.781  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.381  -1.651  -2.560  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.945   0.079  -2.402  1.00  0.00           H  
HETATM   66  H36 UNL     1       0.637   1.418  -1.176  1.00  0.00           H  
HETATM   67  H37 UNL     1       2.926   1.950  -0.701  1.00  0.00           H  
HETATM   68  H38 UNL     1       9.336   0.207   3.119  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   32
CONECT    3    4    4   33
CONECT    4    5   29
CONECT    5    6   34   35
CONECT    6    7   36
CONECT    7    8   37   38
CONECT    8    9    9   28
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   27
CONECT   12   13   41   42
CONECT   13   14   26
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   54
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   23   24   59   60
CONECT   24   25   61
CONECT   25   26   62   63
CONECT   26   64   65
CONECT   27   28   28   66
CONECT   28   67
CONECT   29   30   30
CONECT   30   68
END

HMDB0248283
     RDKit          3D
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)pheny...
 68 70  0  0  0  0  0  0  0  0999 V2000
   10.4437   -0.8458    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671   -1.2270    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4057   -0.8626   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   -0.1492   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    0.3496   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -0.4477   -0.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    0.3836   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -0.0766   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -1.3599   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -1.6783   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -0.7125   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -1.0289   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.5747   -0.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    0.8369   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    1.1387    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    1.8576    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    1.0409    1.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    1.0102    2.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    0.4459    2.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -0.1652    1.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3981    0.1874    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3080    0.1530   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -1.0424   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925   -0.5273   -1.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -1.4394   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.8853   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.5724   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.9040   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901    0.1862    1.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3719   -0.1253    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520   -1.1105    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111   -1.7803   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947   -1.1910   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.4310   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709    0.4241   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -0.5129   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    0.2788    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    1.4083   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -2.1509   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.7062   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -2.1981   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   -0.8979   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.0833   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    1.4778   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    1.7923    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.2351    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    2.7389    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    2.2129    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    0.0416    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    0.3215    3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122    2.0051    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800   -0.3370    3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284    1.2716    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310   -1.2098    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6689    1.2050    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1761   -0.5049    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3179   -0.0766   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708    1.0689   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405   -1.2252   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897   -1.9068   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    0.4322   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -1.7523   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -2.4050   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -1.6514   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.0787   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    1.4178   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.9496   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3363    0.2071    3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 30  1  1  0
 28  8  1  0
 26 13  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 30 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Pyridin-2-yl-N-(4-(1,4,7-triazacyclotetradecan-4-ylmethyl)benzyl)methanamine	HMDB

Chemical Formula

C₂₄H₃₈N₆

Average Molecular Weight

410.61

Monoisotopic Molecular Weight

410.315795248

IUPAC Name

[(pyridin-2-yl)methyl]({4-[(1,4,8,11-tetraazacyclotetradecan-1-yl)methyl]phenyl}methyl)amine

Traditional Name

(pyridin-2-ylmethyl)({[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl})amine

CAS Registry Number

Not Available

SMILES

C(NCC1=CC=CC=N1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1

InChI Identifier

InChI=1S/C24H38N6/c1-2-13-29-24(5-1)20-28-19-22-6-8-23(9-7-22)21-30-17-4-12-26-15-14-25-10-3-11-27-16-18-30/h1-2,5-9,13,25-28H,3-4,10-12,14-21H2

InChI Key

CWJJHESJXJQCJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Benzylamine
2-pyridylmethylamine
Phenylmethylamine
Aralkylamine
Pyridine
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Secondary amine
Secondary aliphatic amine
Organoheterocyclic compound
Azacycle
Amine
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.94	ALOGPS
logP	0.92	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	64.25 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.72 m³·mol⁻¹	ChemAxon
Polarizability	48.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.758	30932474
DeepCCS	[M-H]-	190.4	30932474
DeepCCS	[M-2H]-	224.164	30932474
DeepCCS	[M+Na]+	199.391	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-	C(NCC1=CC=CC=N1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1	4045.5	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-	C(NCC1=CC=CC=N1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1	3571.7	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-	C(NCC1=CC=CC=N1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1	3578.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(CN2CCCNCCNCCCNCC2)C=C1)CC1=CC=CC=N1	3655.4	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(CN2CCCNCCNCCCNCC2)C=C1)CC1=CC=CC=N1	3419.4	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(CN2CCCNCCNCCCNCC2)C=C1)CC1=CC=CC=N1	5575.9	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #2	C[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCNCCCNCC1	3738.2	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #2	C[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCNCCCNCC1	3653.9	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #2	C[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCNCCCNCC1	5367.9	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #3	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	3717.8	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #3	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	3652.0	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #3	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	5347.8	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #4	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	3706.2	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #4	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	3552.5	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TMS,isomer #4	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	5461.1	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCNCCCNCC1	3671.9	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCNCCCNCC1	3575.1	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCNCCCNCC1	5309.7	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCCNCC1	3660.6	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCCNCC1	3572.7	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCCNCC1	5285.2	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #3	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CC1	3664.1	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #3	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CC1	3455.8	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #3	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CC1	5401.6	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #4	C[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCN([Si](C)(C)C)CCCNCC1	3734.8	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #4	C[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCN([Si](C)(C)C)CCCNCC1	3683.8	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #4	C[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCN([Si](C)(C)C)CCCNCC1	5160.6	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #5	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCN([Si](C)(C)C)CC1	3717.6	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #5	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCN([Si](C)(C)C)CC1	3684.1	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #5	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCN([Si](C)(C)C)CC1	5131.4	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #6	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	3745.3	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #6	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	3682.2	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TMS,isomer #6	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	5175.9	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCN([Si](C)(C)C)CCCNCC1	3709.1	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCN([Si](C)(C)C)CCCNCC1	3592.7	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCN([Si](C)(C)C)CCCNCC1	5018.7	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCCN([Si](C)(C)C)CC1	3712.3	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCCN([Si](C)(C)C)CC1	3597.8	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCCN([Si](C)(C)C)CC1	4986.7	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #3	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCCNCC1	3719.7	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #3	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCCNCC1	3593.6	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #3	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CCCNCC1	5036.5	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #4	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	3771.2	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #4	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	3712.7	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TMS,isomer #4	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	4899.5	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,4TMS,isomer #1	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CC1	3793.6	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,4TMS,isomer #1	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CC1	3624.1	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,4TMS,isomer #1	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C)C=C2)CC1	4756.9	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(CN2CCCNCCNCCCNCC2)C=C1)CC1=CC=CC=N1	3805.0	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(CN2CCCNCCNCCCNCC2)C=C1)CC1=CC=CC=N1	3648.0	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(CN2CCCNCCNCCCNCC2)C=C1)CC1=CC=CC=N1	5683.0	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCNCCCNCC1	3915.5	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCNCCCNCC1	3852.0	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCNCCCNCC1	5475.8	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	3894.4	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	3849.3	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	5454.5	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	3894.0	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	3746.8	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	5601.6	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCNCCCNCC1	4037.9	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCNCCCNCC1	3978.7	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCNCCCNCC1	5419.4	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCCNCC1	4024.0	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCCNCC1	3977.0	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCCNCC1	5387.8	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4014.2	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CC1	3835.1	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CC1	5536.6	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	4102.6	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	4037.1	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	5294.8	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC1	4099.4	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC1	4041.2	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC1	5294.4	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	4129.8	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	4035.5	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CCCNCC1	5312.6	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	4272.8	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	4136.8	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	5144.4	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC1	4267.5	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC1	4148.0	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC1	5146.6	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCCNCC1	4297.3	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCCNCC1	4137.7	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CCCNCC1	5167.4	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	4354.9	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	4196.0	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1	5110.7	Standard polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4563.9	Semi standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4254.3	Standard non polar	33892256
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCN(CC2=CC=C(CN(CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4927.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w2c-7957100000-f081e64596527db50322	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- 10V, Positive-QTOF	splash10-03di-0000900000-6451a8fe151ce377bbe0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- 20V, Positive-QTOF	splash10-03di-0004900000-8b97bed3396ae45892ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- 40V, Positive-QTOF	splash10-06r2-4961000000-b7159cceee496c25e778	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- 10V, Negative-QTOF	splash10-0a4i-0000900000-1addbd90ce8a563cd084	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- 20V, Negative-QTOF	splash10-0a4i-1401900000-5c6aced53e64a0e2978b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- 40V, Negative-QTOF	splash10-0005-2900100000-c3ac30102806caa997f7	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

424071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

483559

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 2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- (HMDB0248283)

MOL for HMDB0248283 (2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-)

3D MOL for HMDB0248283 (2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-)

3D SDF for HMDB0248283 (2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-)

3D-SDF for HMDB0248283 (2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-)

PDB for HMDB0248283 (2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-)

3D PDB for HMDB0248283 (2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-)

SMILES for HMDB0248283 (2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-)

INCHI for HMDB0248283 (2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-)

Structure for HMDB0248283 (2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-)

3D Structure for HMDB0248283 (2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra