Metabolite 1-hydroxyibuprofen

Name

1-hydroxyibuprofen

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8A1S87ZA87

CAS number

Not Available

Weight

Average: 222.2802
Monoisotopic: 222.125594442

Chemical Formula

C₁₃H₁₈O₃

InChI Key

RMOQYHYFRKTDRI-UHFFFAOYSA-N

InChI

InChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)

IUPAC Name

2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid

SMILES

CC(C)C(O)C1=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	splash10-003f-3900000000-d627e94eac15f3611bdf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0920000000-b9449f5c2c5411be3c65
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-a9ce6b8c4a728f2ea26d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-bfbaccbe9331e30c19fb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-b5369dea4c9d249da276
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-ba7d5ef892db4b3b734e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-002449f25690785f3161

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.8561351	predicted	DarkChem Lite v0.1.0
[M-H]-	150.38841	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.3875351	predicted	DarkChem Lite v0.1.0
[M+H]+	152.74643	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.9703351	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.9428	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties