Metabolite 2-Oxoclopidogrel

Name

2-Oxoclopidogrel

Description

Not Available

Structure

Similar Structures

Synonyms

2-Oxo-clopidogrel / Clopidogrel thiolactone

External IDs

SR-121683

UNII

0IX303KU54

CAS number

1147350-75-1

Weight

Average: 337.821
Monoisotopic: 337.05394178

Chemical Formula

C₁₆H₁₆ClNO₃S

InChI Key

JBSAZVIMJUOBNB-WUJWULDRSA-N

InChI

InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,8,13,15H,6-7,9H2,1H3/t13?,15-/m0/s1

IUPAC Name

methyl (2S)-2-(2-chlorophenyl)-2-{2-oxo-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-5-yl}acetate

SMILES

COC(=O)[C@@H](N1CCC2SC(=O)C=C2C1)C1=CC=CC=C1Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-0190000000-489b988baa99d3ba5ff1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0009000000-4709f6f4363f48fd2e48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f79-0159000000-93a05d10a4618bab1bd0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0936000000-fdffb6221e528e7ba058
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fai-9374000000-b2548facf8ce43f481e4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0791000000-316a8f5037bf96b5e270
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-5592000000-f887c8002bfe5afae036

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.1030401	predicted	DarkChem Lite v0.1.0
[M-H]-	171.94688	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.8194401	predicted	DarkChem Lite v0.1.0
[M+H]+	174.3049	predicted	DeepCCS 1.0 (2019)
[M+Na]+	172.3407401	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.33774	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties