CID 397061

Nsc704343

Structural Information

Molecular Formula
C38H24Cl4N10O6S4
SMILES
C1=CC2=C(N=C1)N=C(N2)NS(=O)(=O)C3=C(C=C(C(=C3)C(=O)NC4=CC=C(C=C4)Cl)Cl)SSC5=C(C=C(C(=C5)Cl)C(=O)NC6=CC=C(C=C6)Cl)S(=O)(=O)NC7=NC8=C(N7)C=CC=N8
InChI
InChI=1S/C38H24Cl4N10O6S4/c39-19-5-9-21(10-6-19)45-35(53)23-15-31(61(55,56)51-37-47-27-3-1-13-43-33(27)49-37)29(17-25(23)41)59-60-30-18-26(42)24(36(54)46-22-11-7-20(40)8-12-22)16-32(30)62(57,58)52-38-48-28-4-2-14-44-34(28)50-38/h1-18H,(H,45,53)(H,46,54)(H2,43,47,49,51)(H2,44,48,50,52)
InChIKey
AQKVAUVEIYEQLE-UHFFFAOYSA-N
Compound name
2-chloro-4-[[5-chloro-4-[(4-chlorophenyl)carbamoyl]-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)phenyl]disulfanyl]-N-(4-chlorophenyl)-5-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

983.9517 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.95898 222.9
[M+Na]+ 1006.9409 240.5
[M-H]- 982.94442 224.6
[M+NH4]+ 1001.9855 230.6
[M+K]+ 1022.9149 227.7
[M+H-H2O]+ 966.94896 210.5
[M+HCOO]- 1028.9499 232.2
[M+CH3COO]- 1042.9656 235.4
[M+Na-2H]- 1004.9264 234.6
[M]+ 983.95115 269.4
[M]- 983.95225 269.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.