PubChemLite - Schembl6224243 (C32H34N4O6S4)

Structural Information

Molecular Formula

SMILES

CC(C)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC(C)C

InChI

InChI=1S/C32H34N4O6S4/c1-21(2)35-45(39,40)25-17-13-23(14-18-25)33-31(37)27-9-5-7-11-29(27)43-44-30-12-8-6-10-28(30)32(38)34-24-15-19-26(20-16-24)46(41,42)36-22(3)4/h5-22,35-36H,1-4H3,(H,33,37)(H,34,38)

InChIKey

JNBFETCFTNXVBY-UHFFFAOYSA-N

Compound name

N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[[2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]disulfanyl]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]+	699.14338	252.4
[M+Na]+	721.12532	250.0
[M-H]-	697.12882	256.8
[M+NH4]+	716.16992	248.0
[M+K]+	737.09926	240.1
[M+H-H2O]+	681.13336	241.5
[M+HCOO]-	743.13430	249.9
[M+CH3COO]-	757.14995	274.3
[M+Na-2H]-	719.11077	260.1
[M]+	698.13555	250.8
[M]-	698.13665	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.14338

252.4

[M+Na]+

721.12532

250.0

[M-H]-

697.12882

256.8

[M+NH4]+

716.16992

248.0

[M+K]+

737.09926

240.1

[M+H-H2O]+

681.13336

241.5

[M+HCOO]-

743.13430

249.9

[M+CH3COO]-

757.14995

274.3

[M+Na-2H]-

719.11077

260.1

[M]+

698.13555

250.8

[M]-

698.13665

250.8

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

Schembl6224243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe