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

Name

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

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 441.82
Monoisotopic: 441.0826589

Chemical Formula

C₁₉H₂₀ClNO₉

InChI Key

PTOGYPRDXCOJNL-UHFFFAOYSA-N

InChI

InChI=1S/C19H20ClNO9/c20-13-9(7-22)11(5-6-12(13)23)21-10-4-2-1-3-8(10)17(27)29-19-16(26)14(24)15(25)18(28)30-19/h1-6,14-16,18-19,21-26,28H,7H2

IUPAC Name

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

SMILES

OCC1=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	splash10-004i-0090500000-3343884061002dc125c9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dm-0590000000-095489f80961232c205f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0290000000-963e4208b372500246d5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-3596100000-cad5e7798f83829b43e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-0491000000-f6587b3a76247b983c4c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9080000000-d6fade421b5a471f03c8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.1192	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.4772	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.49895	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties