Metabolite 4'-Hydroxyflurbiprofen

Name

4'-Hydroxyflurbiprofen

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 260.2603
Monoisotopic: 260.084872487

Chemical Formula

C₁₅H₁₃FO₃

InChI Key

GTSMMBJBNJDFRA-UHFFFAOYSA-N

InChI

InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19)

IUPAC Name

2-{2-fluoro-4'-hydroxy-[1,1'-biphenyl]-4-yl}propanoic acid

SMILES

CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-02ta-1490000000-927a3406880f865cbc34
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-78126a6b5bb316e36113
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-876ac91a017667e9618e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0960000000-9e72d2a0034fc11fe4bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-0186e58723e5200dd77a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0910000000-d9d71d3dd7beea471af8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-0900000000-638438e6b22c80cd3285

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.2261491	predicted	DarkChem Lite v0.1.0
[M-H]-	160.58199	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.1064491	predicted	DarkChem Lite v0.1.0
[M+H]+	162.96577	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.0618491	predicted	DarkChem Lite v0.1.0
[M+Na]+	169.03336	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties