PubChemLite - 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]+	356.07178	176.6
[M+Na]+	378.05372	181.9
[M-H]-	354.05722	180.1
[M+NH4]+	373.09832	188.6
[M+K]+	394.02766	177.0
[M+H-H2O]+	338.06176	170.3
[M+HCOO]-	400.06270	182.1
[M+CH3COO]-	414.07835	207.3
[M+Na-2H]-	376.03917	172.7
[M]+	355.06395	178.2
[M]-	355.06505	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.07178

176.6

[M+Na]+

378.05372

181.9

[M-H]-

354.05722

180.1

[M+NH4]+

373.09832

188.6

[M+K]+

394.02766

177.0

[M+H-H2O]+

338.06176

170.3

[M+HCOO]-

400.06270

182.1

[M+CH3COO]-

414.07835

207.3

[M+Na-2H]-

376.03917

172.7

[M]+

355.06395

178.2

[M]-

355.06505

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

Patent stripe