Metabolite Loxoprofen trans-OH metabolite

Name

Loxoprofen trans-OH metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

926CB5J9Z0

CAS number

Not Available

Weight

Average: 248.322
Monoisotopic: 248.141244504

Chemical Formula

C₁₅H₂₀O₃

InChI Key

SHAHPWSYJFYMRX-GDLCADMTSA-N

InChI

InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1

IUPAC Name

(2S)-2-(4-{[(1R,2S)-2-hydroxycyclopentyl]methyl}phenyl)propanoic acid

SMILES

C[C@H](C(O)=O)C1=CC=C(C[C@H]2CCC[C@@H]2O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0019-0960000000-11b694c71d0c17a2271d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f79-0950000000-c5156516f94151314844
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0910000000-7f01b0b4f8e4717b7179
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-015i-1960000000-46beec2ddab89cbbce67
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05n0-1910000000-e4c740c714d9a7426135
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0159-0900000000-bbee2524f46e9635b0b3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.20863	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.56665	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.23067	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties