PubChemLite - Elinogrel (C20H15ClFN5O5S2)

Structural Information

Molecular Formula

SMILES

CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)F

InChI

InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)

InChIKey

LGSDFTPAICUONK-UHFFFAOYSA-N

Compound name

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

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]+	524.02602	213.8
[M+Na]+	546.00796	224.4
[M-H]-	522.01146	220.7
[M+NH4]+	541.05256	220.1
[M+K]+	561.98190	215.7
[M+H-H2O]+	506.01600	206.1
[M+HCOO]-	568.01694	221.4
[M+CH3COO]-	582.03259	241.4
[M+Na-2H]-	543.99341	217.5
[M]+	523.01819	220.2
[M]-	523.01929	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.02602

213.8

[M+Na]+

546.00796

224.4

[M-H]-

522.01146

220.7

[M+NH4]+

541.05256

220.1

[M+K]+

561.98190

215.7

[M+H-H2O]+

506.01600

206.1

[M+HCOO]-

568.01694

221.4

[M+CH3COO]-

582.03259

241.4

[M+Na-2H]-

543.99341

217.5

[M]+

523.01819

220.2

[M]-

523.01929

220.2

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

Elinogrel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe