Metabolite m-hydroxymandelic acid

Name

m-hydroxymandelic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

E5T9SF3EZ8

CAS number

Not Available

Weight

Average: 168.148
Monoisotopic: 168.042258738

Chemical Formula

C₈H₈O₄

InChI Key

OLSDAJRAVOVKLG-SSDOTTSWSA-N

InChI

InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1

IUPAC Name

(2R)-2-hydroxy-2-(3-hydroxyphenyl)acetic acid

SMILES

O[C@@H](C(O)=O)C1=CC(O)=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-1900000000-fe259442e54d82f524c1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fu-2900000000-5c64e859b185f73f601b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006t-9500000000-71569858efe5d08269ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0abc-4900000000-2f74ed689e16e8658c90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-9200000000-09524ccaee7e822dcd50
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-936d898c6a4844b3696f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	138.3808895	predicted	DarkChem Lite v0.1.0
[M-H]-	133.83257	predicted	DeepCCS 1.0 (2019)
[M+H]+	138.0545895	predicted	DarkChem Lite v0.1.0
[M+H]+	136.22813	predicted	DeepCCS 1.0 (2019)
[M+Na]+	137.8619895	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.37608	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties