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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:22 UTC

HMDB ID

HMDB0000991

Secondary Accession Numbers

HMDB00991

Metabolite Identification

Common Name

DL-2-Aminooctanoic acid

Description

DL-2-Aminooctanoic acid, also known as a-aminocaprylate or alpha-aminocaprylic acid, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). DL-2-Aminooctanoic acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make DL-2-aminooctanoic acid a potential biomarker for the consumption of these foods. DL-2-Aminooctanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on DL-2-Aminooctanoic acid.

Structure

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

COMPND    HMDB0000991
HETATM    1  C1  UNL     1      -3.935  -0.734  -0.080  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.488   0.700  -0.000  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.092   0.805   0.584  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.092   0.054  -0.265  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.278   0.199   0.373  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.327  -0.550  -0.458  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.650  -0.349   0.251  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.947   1.013   0.318  1.00  0.00           N  
HETATM    9  C8  UNL     1       3.740  -1.122  -0.381  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.708  -2.363  -0.555  1.00  0.00           O  
HETATM   11  O2  UNL     1       4.870  -0.446  -0.810  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.666  -1.316   0.839  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.508  -1.226  -0.979  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.053  -0.721  -0.226  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.539   1.133  -1.017  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.161   1.305   0.642  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.744   1.856   0.625  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.051   0.356   1.595  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.355  -1.001  -0.424  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.006   0.513  -1.279  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.320  -0.247   1.388  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.557   1.264   0.486  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.324  -0.179  -1.489  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.105  -1.637  -0.473  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.520  -0.758   1.275  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.035   1.461   1.225  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.221   1.513  -0.510  1.00  0.00           H  
HETATM   28  H17 UNL     1       5.086   0.478  -0.459  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26   27
CONECT    9   10   10   11
CONECT   11   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-2-Aminooctanoic acid	ChEBI
(+/-)-2-aminooctanoic acid	ChEBI
2-Amino-DL-caprylic acid	ChEBI
2-Aminocaprylic acid	ChEBI
alpha-Aminocaprylic acid	ChEBI
alpha-Aminooctanoic acid	ChEBI
D,L-2-Aminooctanoic acid	ChEBI
DL-2-Aminocaprylic acid	ChEBI
DL-alpha-Amino-N-caprylic acid	ChEBI
DL-alpha-Aminocaprylic acid	ChEBI
NSC 20147	ChEBI
(+-)-2-Aminooctanoate	Generator
(+/-)-2-aminooctanoate	Generator
2-Amino-DL-caprylate	Generator
2-Aminocaprylate	Generator
a-Aminocaprylate	Generator
a-Aminocaprylic acid	Generator
alpha-Aminocaprylate	Generator
Α-aminocaprylate	Generator
Α-aminocaprylic acid	Generator
a-Aminooctanoate	Generator
a-Aminooctanoic acid	Generator
alpha-Aminooctanoate	Generator
Α-aminooctanoate	Generator
Α-aminooctanoic acid	Generator
D,L-2-Aminooctanoate	Generator
DL-2-Aminocaprylate	Generator
DL-a-Amino-N-caprylate	Generator
DL-a-Amino-N-caprylic acid	Generator
DL-alpha-Amino-N-caprylate	Generator
DL-Α-amino-N-caprylate	Generator
DL-Α-amino-N-caprylic acid	Generator
DL-a-Aminocaprylate	Generator
DL-a-Aminocaprylic acid	Generator
DL-alpha-Aminocaprylate	Generator
DL-Α-aminocaprylate	Generator
DL-Α-aminocaprylic acid	Generator
DL-2-Aminooctanoate	Generator
(+/-)-2-amino-octanoate	HMDB
(+/-)-2-amino-octanoic acid	HMDB
2-Amino-DL-octanoate	HMDB
2-Amino-DL-octanoic acid	HMDB
2-Aminooctanoate	HMDB
2-Aminooctanoic acid	HMDB
DL-2-Amino-octanoate	HMDB
DL-2-Aminooctanoic acid	ChEBI

Chemical Formula

C₈H₁₇NO₂

Average Molecular Weight

159.2261

Monoisotopic Molecular Weight

159.125928793

IUPAC Name

2-aminooctanoic acid

Traditional Name

(+-)-2-aminooctanoic acid

CAS Registry Number

644-90-6

SMILES

CCCCCCC(N)C(O)=O

InChI Identifier

InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)

InChI Key

AKVBCGQVQXPRLD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha-amino fatty acid (CHEBI:75145 )
Amino fatty acids (LMFA01100056 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0000991)

Excreta

Biofluid or Excreta

Urine (PMID: 21543078)
Feces (PMID: 27275383)

Cellular substructure

Cytoplasm (HMDB: HMDB0000991)

Source

Endogenous

Endogenous (HMDB: HMDB0000991)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	194 - 196 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	19 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	141.621	30932474
[M+H]+	MetCCS_train_pos	147.119	30932474
[M-H]-	Not Available	141.621	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000039
[M+H]+	Not Available	147.227	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000039

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.36 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-0.54	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	43.43 m³·mol⁻¹	ChemAxon
Polarizability	18.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	137.533	31661259
DarkChem	[M-H]-	134.031	31661259
AllCCS	[M+H]+	139.233	32859911
AllCCS	[M-H]-	136.611	32859911
DeepCCS	[M+H]+	140.484	30932474
DeepCCS	[M-H]-	137.405	30932474
DeepCCS	[M-2H]-	174.42	30932474
DeepCCS	[M+Na]+	149.344	30932474
AllCCS	[M+H]+	139.2	32859911
AllCCS	[M+H-H2O]+	135.3	32859911
AllCCS	[M+NH4]+	142.9	32859911
AllCCS	[M+Na]+	144.0	32859911
AllCCS	[M-H]-	136.6	32859911
AllCCS	[M+Na-2H]-	138.5	32859911
AllCCS	[M+HCOO]-	140.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.25 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5686 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	224.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1104.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	286.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	111.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	149.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	312.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	325.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	515.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	797.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	279.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	940.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	259.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	535.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	177.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DL-2-Aminooctanoic acid	CCCCCCC(N)C(O)=O	2290.6	Standard polar	33892256
DL-2-Aminooctanoic acid	CCCCCCC(N)C(O)=O	1343.9	Standard non polar	33892256
DL-2-Aminooctanoic acid	CCCCCCC(N)C(O)=O	1395.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DL-2-Aminooctanoic acid,1TMS,isomer #1	CCCCCCC(N)C(=O)O[Si](C)(C)C	1385.5	Semi standard non polar	33892256
DL-2-Aminooctanoic acid,1TMS,isomer #2	CCCCCCC(N[Si](C)(C)C)C(=O)O	1499.0	Semi standard non polar	33892256
DL-2-Aminooctanoic acid,2TMS,isomer #1	CCCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1512.4	Semi standard non polar	33892256
DL-2-Aminooctanoic acid,2TMS,isomer #1	CCCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1550.5	Standard non polar	33892256
DL-2-Aminooctanoic acid,2TMS,isomer #1	CCCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1638.6	Standard polar	33892256
DL-2-Aminooctanoic acid,2TMS,isomer #2	CCCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1674.0	Semi standard non polar	33892256
DL-2-Aminooctanoic acid,2TMS,isomer #2	CCCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1582.6	Standard non polar	33892256
DL-2-Aminooctanoic acid,2TMS,isomer #2	CCCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1830.9	Standard polar	33892256
DL-2-Aminooctanoic acid,3TMS,isomer #1	CCCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1738.4	Semi standard non polar	33892256
DL-2-Aminooctanoic acid,3TMS,isomer #1	CCCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1674.2	Standard non polar	33892256
DL-2-Aminooctanoic acid,3TMS,isomer #1	CCCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1640.2	Standard polar	33892256
DL-2-Aminooctanoic acid,1TBDMS,isomer #1	CCCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	1604.9	Semi standard non polar	33892256
DL-2-Aminooctanoic acid,1TBDMS,isomer #2	CCCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O	1715.8	Semi standard non polar	33892256
DL-2-Aminooctanoic acid,2TBDMS,isomer #1	CCCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1948.0	Semi standard non polar	33892256
DL-2-Aminooctanoic acid,2TBDMS,isomer #1	CCCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1950.0	Standard non polar	33892256
DL-2-Aminooctanoic acid,2TBDMS,isomer #1	CCCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1930.9	Standard polar	33892256
DL-2-Aminooctanoic acid,2TBDMS,isomer #2	CCCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2080.9	Semi standard non polar	33892256
DL-2-Aminooctanoic acid,2TBDMS,isomer #2	CCCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2006.9	Standard non polar	33892256
DL-2-Aminooctanoic acid,2TBDMS,isomer #2	CCCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2031.9	Standard polar	33892256
DL-2-Aminooctanoic acid,3TBDMS,isomer #1	CCCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2383.1	Semi standard non polar	33892256
DL-2-Aminooctanoic acid,3TBDMS,isomer #1	CCCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2257.2	Standard non polar	33892256
DL-2-Aminooctanoic acid,3TBDMS,isomer #1	CCCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2033.7	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Not Available	Not Available	Normal	21543078	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	28157703	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022354

KNApSAcK ID

Not Available

Chemspider ID

62727

KEGG Compound ID

Not Available

BioCyc ID

CPD-3687

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5923

PubChem Compound

69522

PDB ID

Not Available

ChEBI ID

75145

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Abderhalden, E. Specific action of enzymes. A contribution to the question of the possibility of determining by means of enzymes whether amino acids of definite configuration occur in nature and especially as constituents of proteins. Z. physiol. Chem. (1923), 130 205-7.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

PARRY TE: Paper chromatography of 56 amino compounds using phenol and butanol-acetic acid as solvents with illustrative chromatograms of normal and abnormal urines. Clin Chim Acta. 1957 Apr;2(2):115-25. [PubMed:13447222 ]

Showing metabocard for DL-2-Aminooctanoic acid (HMDB0000991)

MOL for HMDB0000991 (DL-2-Aminooctanoic acid)

3D MOL for HMDB0000991 (DL-2-Aminooctanoic acid)

3D SDF for HMDB0000991 (DL-2-Aminooctanoic acid)

3D-SDF for HMDB0000991 (DL-2-Aminooctanoic acid)

PDB for HMDB0000991 (DL-2-Aminooctanoic acid)

3D PDB for HMDB0000991 (DL-2-Aminooctanoic acid)

SMILES for HMDB0000991 (DL-2-Aminooctanoic acid)

INCHI for HMDB0000991 (DL-2-Aminooctanoic acid)

Structure for HMDB0000991 (DL-2-Aminooctanoic acid)

3D Structure for HMDB0000991 (DL-2-Aminooctanoic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized