Metabolite 3-(3-hydroxyphenyl)-2-methyllactic acid

Name

3-(3-hydroxyphenyl)-2-methyllactic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 196.1999
Monoisotopic: 196.073558872

Chemical Formula

C₁₀H₁₂O₄

InChI Key

DQCFPKHWBJEWFV-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O4/c1-10(14,9(12)13)6-7-3-2-4-8(11)5-7/h2-5,11,14H,6H2,1H3,(H,12,13)

IUPAC Name

2-hydroxy-3-(3-hydroxyphenyl)-2-methylpropanoic acid

SMILES

CC(O)(CC1=CC(O)=CC=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-3900000000-89aa3c34e67c863ea485
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pc1-0900000000-cb99df41282d4eb294ea
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0019-9400000000-d31dfe871d608721ebf6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5c-7900000000-4c771b9b3391e7913760
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2900000000-b768532136fb93056700
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-9400000000-805c9f483017c789932e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1900000000-e2df6c1dffc002df5962

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.8427866	predicted	DarkChem Lite v0.1.0
[M-H]-	133.61253	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.8602866	predicted	DarkChem Lite v0.1.0
[M+H]+	136.41559	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.9463866	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.55675	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties