CID 471775

Chembl424547

Structural Information

Molecular Formula
C32H26N8O6S6
SMILES
CC1=NN=C(S1)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)NC6=NN=C(S6)C
InChI
InChI=1S/C32H26N8O6S6/c1-19-35-37-31(47-19)39-51(43,44)23-15-11-21(12-16-23)33-29(41)25-7-3-5-9-27(25)49-50-28-10-6-4-8-26(28)30(42)34-22-13-17-24(18-14-22)52(45,46)40-32-38-36-20(2)48-32/h3-18H,1-2H3,(H,33,41)(H,34,42)(H,37,39)(H,38,40)
InChIKey
RLFMTGJKWUHWSF-UHFFFAOYSA-N
Compound name
N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-[[2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

810.02997 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.03725 267.3
[M+Na]+ 833.01919 272.3
[M-H]- 809.02269 272.7
[M+NH4]+ 828.06379 260.2
[M+K]+ 848.99313 257.6
[M+H-H2O]+ 793.02723 263.6
[M+HCOO]- 855.02817 261.0
[M+CH3COO]- 869.04382 265.5
[M+Na-2H]- 831.00464 281.2
[M]+ 810.02942 261.6
[M]- 810.03052 261.6
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.