CID 471799

Chembl352352

Structural Information

Molecular Formula
C38H30N4O6S4
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N)SSC4=CC=CC=C4C(=O)NC5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)N
InChI
InChI=1S/C38H30N4O6S4/c39-25-9-17-29(18-10-25)51(45,46)31-21-13-27(14-22-31)41-37(43)33-5-1-3-7-35(33)49-50-36-8-4-2-6-34(36)38(44)42-28-15-23-32(24-16-28)52(47,48)30-19-11-26(40)12-20-30/h1-24H,39-40H2,(H,41,43)(H,42,44)
InChIKey
OQHOLHPKJIFZMZ-UHFFFAOYSA-N
Compound name
N-[4-(4-aminophenyl)sulfonylphenyl]-2-[[2-[[4-(4-aminophenyl)sulfonylphenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.1048 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.11208 261.2
[M+Na]+ 789.09402 261.6
[M-H]- 765.09752 270.0
[M+NH4]+ 784.13862 253.9
[M+K]+ 805.06796 250.8
[M+H-H2O]+ 749.10206 249.9
[M+HCOO]- 811.10300 261.2
[M+CH3COO]- 825.11865 260.3
[M+Na-2H]- 787.07947 271.3
[M]+ 766.10425 257.0
[M]- 766.10535 257.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.