Metabolite N-(2-methyl-3-chloro-4-hydroxyphenyl)-anthranilic acid

Name

N-(2-methyl-3-chloro-4-hydroxyphenyl)-anthranilic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 425.82
Monoisotopic: 425.0877443

Chemical Formula

C₁₉H₂₀ClNO₈

InChI Key

XMQFYOKURMCXKN-UHFFFAOYSA-N

InChI

InChI=1S/C19H20ClNO8/c1-8-10(6-7-12(22)13(8)20)21-11-5-3-2-4-9(11)17(26)28-19-16(25)14(23)15(24)18(27)29-19/h2-7,14-16,18-19,21-25,27H,1H3

IUPAC Name

3,4,5,6-tetrahydroxyoxan-2-yl 2-[(3-chloro-4-hydroxy-2-methylphenyl)amino]benzoate

SMILES

CC1=C(Cl)C(O)=CC=C1NC1=CC=CC=C1C(=O)OC1OC(O)C(O)C(O)C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08fr-0190500000-07eb16e74909fb009e7d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-0390000000-c80a5272f7b0cae92b25
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-b1f2a8d140b6fcbdb3d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9465100000-e220e9dfbfe833590b56
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0230-0490000000-dc625e07e37f7162cde8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-4090000000-f7c73b9622ddd5822141

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.60628	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.96428	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.06718	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties