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

Name

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

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 226.2259
Monoisotopic: 226.084123558

Chemical Formula

C₁₁H₁₄O₅

InChI Key

YNNLUYGFVUZDAD-UHFFFAOYSA-N

InChI

InChI=1S/C11H14O5/c1-11(15,10(13)14)6-7-3-4-8(12)9(5-7)16-2/h3-5,12,15H,6H2,1-2H3,(H,13,14)

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001c-2910000000-2ef0d12c73b3feeeab37
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kej-0920000000-e3b1d002a60107a294f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-076r-9780000000-3d4c651a796c528b7cc4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0296-9500000000-e32d93a599f2115058bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06ri-2900000000-9f8ad589e62ed3aac9f8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-6900000000-2fd84f826b962a477c54
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0q2a-9300000000-87eb4d2e9f8c653daf16

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.8075281	predicted	DarkChem Lite v0.1.0
[M-H]-	153.14934	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.5412281	predicted	DarkChem Lite v0.1.0
[M+H]+	155.50737	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.1143281	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.60063	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties