Metabolite 4-OH-S-flurbiprofen

Name

4-OH-S-flurbiprofen

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

W5NGV2UXF7

CAS number

Not Available

Weight

Average: 260.264
Monoisotopic: 260.084872442

Chemical Formula

C₁₅H₁₃FO₃

InChI Key

GTSMMBJBNJDFRA-VIFPVBQESA-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)/t9-/m0/s1

IUPAC Name

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

SMILES

[H]OC(=O)[C@]([H])(C1=C([H])C(F)=C(C([H])=C1[H])C1=C([H])C([H])=C(O)C([H])=C1[H])C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
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]-	161.38867	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.55363	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.29405	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties