Metabolite 2-(o-carboxybenzamido)glutaramic acid

Name

2-(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

ZIMWCUUEMGFXNW-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

NC(=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	splash10-0032-0980000000-01308954b71671029ece
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052b-0900000000-9be74ea9a85bd66435e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ugj-0490000000-8ae7cb93831cd640e1c0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-2950000000-abac38f143181320887e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-0f5fee49a830a96597e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9410000000-5fda49ebd50414ec04c0

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.51523	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.87323	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.96638	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties