CID 465369

Chembl169630

Structural Information

Molecular Formula
C28H26N4O6S4
SMILES
C1=CC=C(C(=C1)C(=O)NCC2=CC=C(C=C2)S(=O)(=O)N)SSC3=CC=CC=C3C(=O)NCC4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C28H26N4O6S4/c29-41(35,36)21-13-9-19(10-14-21)17-31-27(33)23-5-1-3-7-25(23)39-40-26-8-4-2-6-24(26)28(34)32-18-20-11-15-22(16-12-20)42(30,37)38/h1-16H,17-18H2,(H,31,33)(H,32,34)(H2,29,35,36)(H2,30,37,38)
InChIKey
FZCAXSSVBWXJNX-UHFFFAOYSA-N
Compound name
N-[(4-sulfamoylphenyl)methyl]-2-[[2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

642.07355 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.08083 241.4
[M+Na]+ 665.06277 241.9
[M-H]- 641.06627 245.7
[M+NH4]+ 660.10737 238.9
[M+K]+ 681.03671 230.1
[M+H-H2O]+ 625.07081 230.8
[M+HCOO]- 687.07175 241.0
[M+CH3COO]- 701.08740 262.5
[M+Na-2H]- 663.04822 249.3
[M]+ 642.07300 237.8
[M]- 642.07410 237.8
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