Metabolite 3-(4-hydroxy-3-methoxyphenyl)-2-methylpropionic acid

Name

3-(4-hydroxy-3-methoxyphenyl)-2-methylpropionic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

J6TGI7T35O

CAS number

Not Available

Weight

Average: 210.2265
Monoisotopic: 210.089208936

Chemical Formula

C₁₁H₁₄O₄

InChI Key

XUQXZROVMZNKPO-UHFFFAOYSA-N

InChI

InChI=1S/C11H14O4/c1-7(11(13)14)5-8-3-4-9(12)10(6-8)15-2/h3-4,6-7,12H,5H2,1-2H3,(H,13,14)

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03y0-1900000000-9b440136bfce189fc964
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01si-1920000000-a27722f071bb1668a81c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-43d5e215bc976c8e13bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05au-2900000000-6e5c3d59080e99defe41
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-e0a6320a56979849bc71
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9400000000-2b05cd694ebbad6fdea6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dv-5900000000-9099aee1cf1707e0fdb5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	155.5072837	predicted	DarkChem Lite v0.1.0
[M-H]-	147.13889	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.7783837	predicted	DarkChem Lite v0.1.0
[M+H]+	149.49692	predicted	DeepCCS 1.0 (2019)
[M+Na]+	154.3279837	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.50032	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties