PubChemLite - Ataciguat (C21H19Cl2N3O6S3)

Structural Information

Molecular Formula

SMILES

C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)Cl)NS(=O)(=O)C4=CC=C(S4)Cl

InChI

InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)

InChIKey

PQHLRGARXNPFCF-UHFFFAOYSA-N

Compound name

5-chloro-2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(4-morpholin-4-ylsulfonylphenyl)benzamide

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]+	575.98858	222.0
[M+Na]+	597.97052	231.3
[M+NH4]+	593.01512	226.6
[M+K]+	613.94446	223.2
[M-H]-	573.97402	227.2
[M+Na-2H]-	595.95597	228.2
[M]+	574.98075	226.4
[M]-	574.98185	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.98858

222.0

[M+Na]+

597.97052

231.3

[M+NH4]+

593.01512

226.6

[M+K]+

613.94446

223.2

[M-H]-

573.97402

227.2

[M+Na-2H]-

595.95597

228.2

[M]+

574.98075

226.4

[M]-

574.98185

226.4

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

Ataciguat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe