CID 165361851

Clopidogrel endo thiol metabolite

Structural Information

Molecular Formula

C₁₆H₁₈ClNO₄S

SMILES

COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC(=C(C2)CC(=O)O)S

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

InChIKey

CXPJTQJWJQRBOF-HNNXBMFYSA-N

Compound name

2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 355.0645 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	356.071776	176.0
[M+Na]+	378.053718	181.9
[M-H]-	354.057224	179.8
[M+NH4]+	373.098323	188.0
[M+K]+	394.027658	177.3
[M+H-H2O]+	338.061760	169.4
[M+HCOO]-	400.062701	182.7
[M+CH3COO]-	414.078351	208.3
[M+Na-2H]-	376.039166	172.9
[M]+	355.06395142	179.7
[M]-	355.06504858	179.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.