PubChemLite - Schembl6223526 (C26H20F2N4O6S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)C2=C(C=C(C=C2)F)SSC3=C(C=CC(=C3)F)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N)S(=O)(=O)N

InChI

InChI=1S/C26H20F2N4O6S4/c27-15-1-11-21(25(33)31-17-3-7-19(8-4-17)41(29,35)36)23(13-15)39-40-24-14-16(28)2-12-22(24)26(34)32-18-5-9-20(10-6-18)42(30,37)38/h1-14H,(H,31,33)(H,32,34)(H2,29,35,36)(H2,30,37,38)

InChIKey

BAZHXWYJWZZYSV-UHFFFAOYSA-N

Compound name

4-fluoro-2-[[5-fluoro-2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]-N-(4-sulfamoylphenyl)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]+	651.03068	239.2
[M+Na]+	673.01262	241.4
[M-H]-	649.01612	241.7
[M+NH4]+	668.05722	236.5
[M+K]+	688.98656	229.2
[M+H-H2O]+	633.02066	227.2
[M+HCOO]-	695.02160	237.2
[M+CH3COO]-	709.03725	264.5
[M+Na-2H]-	670.99807	245.8
[M]+	650.02285	234.4
[M]-	650.02395	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.03068

239.2

[M+Na]+

673.01262

241.4

[M-H]-

649.01612

241.7

[M+NH4]+

668.05722

236.5

[M+K]+

688.98656

229.2

[M+H-H2O]+

633.02066

227.2

[M+HCOO]-

695.02160

237.2

[M+CH3COO]-

709.03725

264.5

[M+Na-2H]-

670.99807

245.8

[M]+

650.02285

234.4

[M]-

650.02395

234.4

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

Schembl6223526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe