PubChemLite - Chembl169673 (C26H19N3O7S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CS(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N4C(=O)C5=CC=CC=C5S4)[N+](=O)[O-]

InChI

InChI=1S/C26H19N3O7S3/c30-26-23-6-2-4-8-25(23)37-28(26)20-11-15-22(16-12-20)39(35,36)21-13-9-19(10-14-21)27-38(33,34)17-18-5-1-3-7-24(18)29(31)32/h1-16,27H,17H2

InChIKey

CROMEDKJJORRTJ-UHFFFAOYSA-N

Compound name

1-(2-nitrophenyl)-N-[4-[4-(3-oxo-1,2-benzothiazol-2-yl)phenyl]sulfonylphenyl]methanesulfonamide

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]+	582.04578	234.8
[M+Na]+	604.02772	240.0
[M-H]-	580.03122	245.2
[M+NH4]+	599.07232	237.4
[M+K]+	620.00166	227.8
[M+H-H2O]+	564.03576	229.7
[M+HCOO]-	626.03670	242.5
[M+CH3COO]-	640.05235	240.3
[M+Na-2H]-	602.01317	245.0
[M]+	581.03795	236.4
[M]-	581.03905	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.04578

234.8

[M+Na]+

604.02772

240.0

[M-H]-

580.03122

245.2

[M+NH4]+

599.07232

237.4

[M+K]+

620.00166

227.8

[M+H-H2O]+

564.03576

229.7

[M+HCOO]-

626.03670

242.5

[M+CH3COO]-

640.05235

240.3

[M+Na-2H]-

602.01317

245.0

[M]+

581.03795

236.4

[M]-

581.03905

236.4

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

Chembl169673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe