Clopidogrel thiol metabolite h4 (C16H18ClNO4S)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](C1=CC=CC=C1Cl)N2CC[C@H](/C(=C\C(=O)O)/C2)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/h2-5,8,13,15,23H,6-7,9H2,1H3,(H,19,20)/b10-8-/t13-,15+/m1/s1

InChIKey

CWUDNVCEAAXNQA-VLODSAPTSA-N

Compound name

(2Z)-2-[(4R)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid

Related CIDs

2D Structure

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	176.6
[M+Na]+	378.053718	181.9
[M-H]-	354.057224	180.1
[M+NH4]+	373.098323	188.6
[M+K]+	394.027658	177.0
[M+H-H2O]+	338.061760	170.3
[M+HCOO]-	400.062701	182.1
[M+CH3COO]-	414.078351	207.3
[M+Na-2H]-	376.039166	172.7
[M]+	355.06395142	178.2
[M]-	355.06504858	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.071776

176.6

[M+Na]+

378.053718

181.9

[M-H]-

354.057224

180.1

[M+NH4]+

373.098323

188.6

[M+K]+

394.027658

177.0

[M+H-H2O]+

338.061760

170.3

[M+HCOO]-

400.062701

182.1

[M+CH3COO]-

414.078351

207.3

[M+Na-2H]-

376.039166

172.7

[M]+

355.06395142

178.2

[M]-

355.06504858

178.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Clopidogrel thiol metabolite h4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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