Metabolite 3-Methoxy-4-hydroxyhippuric acid

Name

3-Methoxy-4-hydroxyhippuric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

82F2E8I1NJ

CAS number

Not Available

Weight

Average: 225.2
Monoisotopic: 225.063722458

Chemical Formula

C₁₀H₁₁NO₅

InChI Key

LOODYTDRRBLQNH-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)

IUPAC Name

2-[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid

SMILES

COC1=C(O)C=CC(=C1)C(=O)NCC(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zmi-3900000000-77864ce75a23bd9c90cb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-2950000000-93cff2e29f0d8863e8e3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pi0-4900000000-4aad110cc2ffc2e876be
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9800000000-9f29fae20b7e970f2638
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fer-8900000000-241426a40c2c975f2ec2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9300000000-ac48f5592013c172d22c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	156.8474991	predicted	DarkChem Lite v0.1.0
[M-H]-	156.7001991	predicted	DarkChem Lite v0.1.0
[M-H]-	156.9198991	predicted	DarkChem Lite v0.1.0
[M-H]-	144.66379	predicted	DeepCCS 1.0 (2019)
[M+H]+	156.7422991	predicted	DarkChem Lite v0.1.0
[M+H]+	156.9210991	predicted	DarkChem Lite v0.1.0
[M+H]+	157.2120991	predicted	DarkChem Lite v0.1.0
[M+H]+	147.0218	predicted	DeepCCS 1.0 (2019)
[M+Na]+	156.0375991	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.6136991	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.1506991	predicted	DarkChem Lite v0.1.0
[M+Na]+	153.6508	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties