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	224.5
[M+Na]+	597.97052	230.0
[M-H]-	573.97402	234.7
[M+NH4]+	593.01512	228.6
[M+K]+	613.94446	223.7
[M+H-H2O]+	557.97856	219.4
[M+HCOO]-	619.97950	220.1
[M+CH3COO]-	633.99515	242.1
[M+Na-2H]-	595.95597	227.7
[M]+	574.98075	228.1
[M]-	574.98185	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.98858

224.5

[M+Na]+

597.97052

230.0

[M-H]-

573.97402

234.7

[M+NH4]+

593.01512

228.6

[M+K]+

613.94446

223.7

[M+H-H2O]+

557.97856

219.4

[M+HCOO]-

619.97950

220.1

[M+CH3COO]-

633.99515

242.1

[M+Na-2H]-

595.95597

227.7

[M]+

574.98075

228.1

[M]-

574.98185

228.1

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