Metabolite 4-(o-carboxybenzamido)glutaramic acid

Name

4-(o-carboxybenzamido)glutaramic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 294.263
Monoisotopic: 294.085186179

Chemical Formula

C₁₃H₁₄N₂O₆

InChI Key

JOAOKNHCUKCBBE-UHFFFAOYSA-N

InChI

InChI=1S/C13H14N2O6/c14-11(18)9(5-6-10(16)17)15-12(19)7-3-1-2-4-8(7)13(20)21/h1-4,9H,5-6H2,(H2,14,18)(H,15,19)(H,16,17)(H,20,21)

IUPAC Name

2-[(1-carbamoyl-3-carboxypropyl)carbamoyl]benzoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-4940000000-66157d4072e42055af22
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pc0-0090000000-8c1e020b461de1ee4cb0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052e-3910000000-98d4f706b30e2d502291
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fb9-4940000000-98c3a91209a26aa10bc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-054o-9610000000-9ea7b6e4e8591bfcbdf4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-57a11aefe97ecb00e34e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	162.81734	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.17534	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.26848	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties