Metabolite Active Metabolite of Clopidogrel

Name

Active Metabolite of Clopidogrel

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 355.836
Monoisotopic: 355.064506466

Chemical Formula

C₁₆H₁₈ClNO₄S

InChI Key

CXPJTQJWJQRBOF-HNNXBMFYSA-N

InChI

InChI=1S/C16H18ClNO4S/c1-22-16(21)15(11-4-2-3-5-12(11)17)18-7-6-13(23)10(9-18)8-14(19)20/h2-5,15,23H,6-9H2,1H3,(H,19,20)/t15-/m0/s1

IUPAC Name

2-{1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acid

SMILES

COC(=O)[C@@H](N1CCC(S)=C(CC(O)=O)C1)C1=CC=CC=C1Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0002-1190000000-73e1256e3c8fbf9ee2a4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-cd246510aeb1afb5849e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0197000000-7e97e41315e93dde6d92
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abi-0349000000-1c2cdc828727b87b8bb9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03gi-1090000000-46bc8da12e8b055bf516
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0590000000-bf51ba49766f274faf30
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q9-5493000000-f1f9e371678ef709540b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.15608	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.67245	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.83363	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties