PubChemLite - Chembl353498 (C30H30N4O6S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N)SSC3=CC=CC=C3C(=O)NCCC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C30H30N4O6S4/c31-43(37,38)23-13-9-21(10-14-23)17-19-33-29(35)25-5-1-3-7-27(25)41-42-28-8-4-2-6-26(28)30(36)34-20-18-22-11-15-24(16-12-22)44(32,39)40/h1-16H,17-20H2,(H,33,35)(H,34,36)(H2,31,37,38)(H2,32,39,40)

InChIKey

RDSDUGCYVSQELJ-UHFFFAOYSA-N

Compound name

N-[2-(4-sulfamoylphenyl)ethyl]-2-[[2-[2-(4-sulfamoylphenyl)ethylcarbamoyl]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]+	671.11208	247.1
[M+Na]+	693.09402	246.8
[M-H]-	669.09752	251.1
[M+NH4]+	688.13862	243.6
[M+K]+	709.06796	234.8
[M+H-H2O]+	653.10206	236.3
[M+HCOO]-	715.10300	246.3
[M+CH3COO]-	729.11865	267.4
[M+Na-2H]-	691.07947	254.7
[M]+	670.10425	244.1
[M]-	670.10535	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.11208

247.1

[M+Na]+

693.09402

246.8

[M-H]-

669.09752

251.1

[M+NH4]+

688.13862

243.6

[M+K]+

709.06796

234.8

[M+H-H2O]+

653.10206

236.3

[M+HCOO]-

715.10300

246.3

[M+CH3COO]-

729.11865

267.4

[M+Na-2H]-

691.07947

254.7

[M]+

670.10425

244.1

[M]-

670.10535

244.1

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

Chembl353498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe