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

Name

N-(2-hydroxymethyl-3-chlorophenyl)-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

OOVYSCQONSIPLM-UHFFFAOYSA-N

InChI

InChI=1S/C19H20ClNO8/c20-11-5-3-7-13(10(11)8-22)21-12-6-2-1-4-9(12)17(26)28-19-16(25)14(23)15(24)18(27)29-19/h1-7,14-16,18-19,21-25,27H,8H2

IUPAC Name

3,4,5,6-tetrahydroxyoxan-2-yl 2-{[3-chloro-2-(hydroxymethyl)phenyl]amino}benzoate

SMILES

OCC1=C(Cl)C=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	splash10-03di-0091300000-58bb17e57ce921000cb9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1690000000-6bde36a6557ea8f98321
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03k9-0490000000-605c50976c63a2580712
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03kc-0490000000-b185415da7bc52cf4edc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9111000000-ec51743d71479df1fa9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-03b07cf5f4e1506d5b14

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.44922	predicted	DeepCCS 1.0 (2019)
[M-H]-	184.44922	predicted	DeepCCS 1.0 (2019)
[M-H]-	184.44922	predicted	DeepCCS 1.0 (2019)
[M-H]-	184.44922	predicted	DeepCCS 1.0 (2019)
[M-H]-	184.44922	predicted	DeepCCS 1.0 (2019)
[M-H]-	184.44922	predicted	DeepCCS 1.0 (2019)
[M-H]-	184.44922	predicted	DeepCCS 1.0 (2019)
[M-H]-	184.44922	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.8072	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.8072	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.8072	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.8072	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.8072	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.8072	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.8072	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.8072	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.9014	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.9014	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.9014	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.9014	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.9014	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.9014	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.9014	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.9014	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties