Metabolite Clopidogrel carboxylic acid derivative

Name

Clopidogrel carboxylic acid derivative

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1B9Z4634CD

CAS number

Not Available

Weight

Average: 307.795
Monoisotopic: 307.043377094

Chemical Formula

C₁₅H₁₄ClNO₂S

InChI Key

DCASRSISIKYPDD-AWEZNQCLSA-N

InChI

InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)/t14-/m0/s1

IUPAC Name

(2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid

SMILES

[H][C@@](N1CCC2=C(C1)C=CS2)(C(O)=O)C1=CC=CC=C1Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03di-3960000000-a7af863fa80c62e80daa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0019000000-7e81200d9984e7629d43
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-0569000000-59fe4ff2825371094c9f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1091000000-22d9f4cb0269adf45134
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-1950000000-792c6f9d1f0aab44655d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q9-9381000000-4572684b698a39eea2fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-6890000000-96fb433decc67e86a29e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.9871	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.3451	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.22083	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties