Metabolite Ponesimod M32 Metabolite

Name

Ponesimod M32 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 386.89
Monoisotopic: 386.0855767

Chemical Formula

C₂₀H₁₉ClN₂O₂S

InChI Key

BQKSAYBFUIEOBO-JLZFKDTQSA-N

InChI

InChI=1S/C20H19ClN2O2S/c1-3-10-22-20-23(16-7-5-4-6-13(16)2)19(25)18(26-20)12-14-8-9-17(24)15(21)11-14/h4-9,11-12,24H,3,10H2,1-2H3/b18-12-,22-20-

IUPAC Name

(2Z,5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one

SMILES

CCC\N=C1/S\C(=C/C2=CC=C(O)C(Cl)=C2)C(=O)N1C1=CC=CC=C1C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-68e3dfc5b353873c9611
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0019-0009000000-8c044e45265413cdfcce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-639c00e50c613b0c6b42
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0019-1549000000-662f317d2fdfa5a49f62
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-7928000000-9450be37dacf28f43374
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-6935000000-e45851c38e3c7b83f69a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.94289	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.30086	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.90147	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties