Metabolite 2-(o-carboxybenzamido)glutaric acid

Name

2-(o-carboxybenzamido)glutaric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 295.247
Monoisotopic: 295.069201763

Chemical Formula

C₁₃H₁₃NO₇

InChI Key

QIWKCQDJZPRXNS-UHFFFAOYSA-N

InChI

InChI=1S/C13H13NO7/c15-10(16)6-5-9(13(20)21)14-11(17)7-3-1-2-4-8(7)12(18)19/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)(H,20,21)

IUPAC Name

2-[(2-carboxyphenyl)formamido]pentanedioic acid

SMILES

OC(=O)CCC(NC(=O)C1=C(C=CC=C1)C(O)=O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0920000000-35c853bd1c6f93d17bc7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052b-0900000000-98dc0ebc07e897bf978a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0790000000-fa7c38176e8bbc9aca7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-bafb302a877c1fbf1926
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0920000000-a72e18ac672ba3661223
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kdl-7920000000-b82188849eacb97ca83b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.02745	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.38545	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.47859	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties