CID 471777

Chembl168225

Structural Information

Molecular Formula
C34H28N6O8S4
SMILES
CC1=CC(=NO1)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=NOC(=C6)C
InChI
InChI=1S/C34H28N6O8S4/c1-21-19-31(37-47-21)39-51(43,44)25-15-11-23(12-16-25)35-33(41)27-7-3-5-9-29(27)49-50-30-10-6-4-8-28(30)34(42)36-24-13-17-26(18-14-24)52(45,46)40-32-20-22(2)48-38-32/h3-20H,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)
InChIKey
SGMOJJNPLLNCHT-UHFFFAOYSA-N
Compound name
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-[[2-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

776.08514 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.09242 267.4
[M+Na]+ 799.07436 271.5
[M-H]- 775.07786 281.2
[M+NH4]+ 794.11896 260.7
[M+K]+ 815.04830 265.7
[M+H-H2O]+ 759.08240 261.5
[M+HCOO]- 821.08334 271.4
[M+CH3COO]- 835.09899 269.3
[M+Na-2H]- 797.05981 282.1
[M]+ 776.08459 271.3
[M]- 776.08569 271.3
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.