CID 471762

Chembl352691

Structural Information

Molecular Formula
C40H30N4O8S4
SMILES
C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)NC5=CC=C(C=C5)S(=O)(=O)NC(=O)C6=CC=CC=C6
InChI
InChI=1S/C40H30N4O8S4/c45-37(27-11-3-1-4-12-27)43-55(49,50)31-23-19-29(20-24-31)41-39(47)33-15-7-9-17-35(33)53-54-36-18-10-8-16-34(36)40(48)42-30-21-25-32(26-22-30)56(51,52)44-38(46)28-13-5-2-6-14-28/h1-26H,(H,41,47)(H,42,48)(H,43,45)(H,44,46)
InChIKey
SNCFJUXFUJTYIG-UHFFFAOYSA-N
Compound name
N-[4-(benzoylsulfamoyl)phenyl]-2-[[2-[[4-(benzoylsulfamoyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

822.09467 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.10195 269.0
[M+Na]+ 845.08389 265.6
[M-H]- 821.08739 277.5
[M+NH4]+ 840.12849 259.0
[M+K]+ 861.05783 257.5
[M+H-H2O]+ 805.09193 257.5
[M+HCOO]- 867.09287 268.4
[M+CH3COO]- 881.10852 288.1
[M+Na-2H]- 843.06934 281.8
[M]+ 822.09412 266.0
[M]- 822.09522 266.0
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

No patent data available for this compound.