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

Name

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

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 391.376
Monoisotopic: 391.12671664

Chemical Formula

C₁₉H₂₁NO₈

InChI Key

OXRKSTLUCVVDDB-UHFFFAOYSA-N

InChI

InChI=1S/C19H21NO8/c1-9-8-10(21)6-7-12(9)20-13-5-3-2-4-11(13)17(25)27-19-16(24)14(22)15(23)18(26)28-19/h2-8,14-16,18-24,26H,1H3

IUPAC Name

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

SMILES

CC1=CC(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	splash10-00b9-0095000000-0d2f14da310a222c64cd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-0e76a9a033fd072bca8a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-0690000000-9504a588c36d52fe5c19
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00bd-0971000000-f93e277365eefdf90dd7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-5695000000-98eacc9af893769d818c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1930000000-d383b40eddfa57eb772b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.20058	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.55858	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.71706	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties