Metabolite N-(2-carboxy-3-chlorophenyl)-anthranilic acid

Name

N-(2-carboxy-3-chlorophenyl)-anthranilic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 439.8
Monoisotopic: 439.0670089

Chemical Formula

C₁₉H₁₈ClNO₉

InChI Key

UNAJPDNQDMOHCD-UHFFFAOYSA-N

InChI

InChI=1S/C19H18ClNO9/c20-9-5-3-7-11(12(9)16(25)26)21-10-6-2-1-4-8(10)17(27)29-19-15(24)13(22)14(23)18(28)30-19/h1-7,13-15,18-19,21-24,28H,(H,25,26)

IUPAC Name

2-chloro-6-[(2-{[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]carbonyl}phenyl)amino]benzoic acid

SMILES

OC1OC(OC(=O)C2=CC=CC=C2NC2=CC=CC(Cl)=C2C(O)=O)C(O)C(O)C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090500000-e4b3ea881fd000e20e1f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-e89777848aad482abe6e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-1290000000-beeed2f1cead5e559691
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0191000000-69d432c7966313bca5b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9132000000-00bd28ea50313cd8e245
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uea-4090000000-d19ca1799c6650afda2b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.82101	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.179	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.59486	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties