Metabolite 3-Hydroxyibuprofen

Name

3-Hydroxyibuprofen

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C41B66XGBS

CAS number

Not Available

Weight

Average: 222.2802
Monoisotopic: 222.125594442

Chemical Formula

C₁₃H₁₈O₃

InChI Key

HFAIHLSDLUYLQA-UHFFFAOYSA-N

InChI

InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)

IUPAC Name

2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03xs-1910000000-faafb3e6e981c8bed49e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0950000000-b08881b4e6c620399ba0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pi0-0890000000-e394b5c0157e4297655b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-1900000000-cbd933386b032191657a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-7a7eb0cf617e830a6392
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-d0ac7bd3ca4207e73dba
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066r-0900000000-cd85a2adca006b92a404

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.0943351	predicted	DarkChem Lite v0.1.0
[M-H]-	150.77235	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.8878351	predicted	DarkChem Lite v0.1.0
[M+H]+	153.46483	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.9827351	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.94914	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties