CID 471782

Chembl355890

Structural Information

Molecular Formula
C36H32N6O8S4
SMILES
CC1=C(OC(=N1)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=NC(=C(O6)C)C)C
InChI
InChI=1S/C36H32N6O8S4/c1-21-23(3)49-35(37-21)41-53(45,46)27-17-13-25(14-18-27)39-33(43)29-9-5-7-11-31(29)51-52-32-12-8-6-10-30(32)34(44)40-26-15-19-28(20-16-26)54(47,48)42-36-38-22(2)24(4)50-36/h5-20H,1-4H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKey
FRVMUBLQCCQGKS-UHFFFAOYSA-N
Compound name
N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]-2-[[2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.11646 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.12374 271.5
[M+Na]+ 827.10568 287.5
[M-H]- 803.10918 277.0
[M+NH4]+ 822.15028 279.9
[M+K]+ 843.07962 278.5
[M+H-H2O]+ 787.11372 259.3
[M+HCOO]- 849.11466 280.4
[M+CH3COO]- 863.13031 282.8
[M+Na-2H]- 825.09113 287.4
[M]+ 804.11591 319.9
[M]- 804.11701 319.9
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.