CID 465350

Chembl355181

Structural Information

Molecular Formula
C34H26N8O6S4
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3)SSC4=CC=CC=C4C(=O)NC5=CC=C(C=C5)S(=O)(=O)NC6=NC=CC=N6
InChI
InChI=1S/C34H26N8O6S4/c43-31(39-23-11-15-25(16-12-23)51(45,46)41-33-35-19-5-20-36-33)27-7-1-3-9-29(27)49-50-30-10-4-2-8-28(30)32(44)40-24-13-17-26(18-14-24)52(47,48)42-34-37-21-6-22-38-34/h1-22H,(H,39,43)(H,40,44)(H,35,36,41)(H,37,38,42)
InChIKey
WUYLEONPRNFCJU-UHFFFAOYSA-N
Compound name
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2-[[2-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

770.0858 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.09308 245.7
[M+Na]+ 793.07502 247.4
[M-H]- 769.07852 252.6
[M+NH4]+ 788.11962 234.7
[M+K]+ 809.04896 235.4
[M+H-H2O]+ 753.08306 235.9
[M+HCOO]- 815.08400 245.0
[M+CH3COO]- 829.09965 245.0
[M+Na-2H]- 791.06047 261.8
[M]+ 770.08525 242.3
[M]- 770.08635 242.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe