CID 471764

Chembl353817

Structural Information

Molecular Formula
C34H24Cl2N8O6S4
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NN=C(C=C3)Cl)SSC4=CC=CC=C4C(=O)NC5=CC=C(C=C5)S(=O)(=O)NC6=NN=C(C=C6)Cl
InChI
InChI=1S/C34H24Cl2N8O6S4/c35-29-17-19-31(41-39-29)43-53(47,48)23-13-9-21(10-14-23)37-33(45)25-5-1-3-7-27(25)51-52-28-8-4-2-6-26(28)34(46)38-22-11-15-24(16-12-22)54(49,50)44-32-20-18-30(36)40-42-32/h1-20H,(H,37,45)(H,38,46)(H,41,43)(H,42,44)
InChIKey
KSHICQRZJNPTFV-UHFFFAOYSA-N
Compound name
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[[2-[[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

838.0079 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.01518 245.8
[M+Na]+ 860.99712 248.5
[M-H]- 837.00062 253.8
[M+NH4]+ 856.04172 234.9
[M+K]+ 876.97106 238.3
[M+H-H2O]+ 821.00516 237.9
[M+HCOO]- 883.00610 237.7
[M+CH3COO]- 897.02175 245.5
[M+Na-2H]- 858.98257 261.0
[M]+ 838.00735 247.5
[M]- 838.00845 247.5
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.