Metabolite N-(2-methyl-3-chlorophenyl)-4-hydroxy-anthranilic acid

Name

N-(2-methyl-3-chlorophenyl)-4-hydroxy-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

XLMAGFPUDBFBFX-UHFFFAOYSA-N

InChI

InChI=1S/C19H20ClNO8/c1-8-11(20)3-2-4-12(8)21-13-6-5-9(22)7-10(13)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-2-methylphenyl)amino]-5-hydroxybenzoate

SMILES

CC1=C(Cl)C=CC=C1NC1=CC=C(O)C=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	splash10-03di-0190300000-2c6c76a17eaedf491b7a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003s-1390000000-2a9be36be2a89e36add7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-b2c68d1ef8d6d9bd670c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-6394000000-bbe8c76e6fcd57548a03
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002g-0490000000-5d248351a818174cad32
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9030000000-2c1e9f6536dfd025ada8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.11417	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.47218	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.40926	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties