Prasugrel (C20H20FNO3S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4

InChI

InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3

InChIKey

DTGLZDAWLRGWQN-UHFFFAOYSA-N

Compound name

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate

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]+	374.12208	180.0
[M+Na]+	396.10402	187.1
[M-H]-	372.10752	187.7
[M+NH4]+	391.14862	189.0
[M+K]+	412.07796	182.0
[M+H-H2O]+	356.11206	172.0
[M+HCOO]-	418.11300	191.4
[M+CH3COO]-	432.12865	217.2
[M+Na-2H]-	394.08947	176.3
[M]+	373.11425	183.2
[M]-	373.11535	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.12208

180.0

[M+Na]+

396.10402

187.1

[M-H]-

372.10752

187.7

[M+NH4]+

391.14862

189.0

[M+K]+

412.07796

182.0

[M+H-H2O]+

356.11206

172.0

[M+HCOO]-

418.11300

191.4

[M+CH3COO]-

432.12865

217.2

[M+Na-2H]-

394.08947

176.3

[M]+

373.11425

183.2

[M]-

373.11535

183.2

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

Prasugrel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe