CID 397060

Nsc704342

Structural Information

Molecular Formula
C38H26Cl2N10O6S4
SMILES
C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)SSC3=C(C=C(C(=C3)Cl)C(=O)NC4=CC=CC=C4)S(=O)(=O)NC5=NC6=C(N5)C=CC=N6)S(=O)(=O)NC7=NC8=C(N7)C=CC=N8
InChI
InChI=1S/C38H26Cl2N10O6S4/c39-25-19-29(31(17-23(25)35(51)43-21-9-3-1-4-10-21)59(53,54)49-37-45-27-13-7-15-41-33(27)47-37)57-58-30-20-26(40)24(36(52)44-22-11-5-2-6-12-22)18-32(30)60(55,56)50-38-46-28-14-8-16-42-34(28)48-38/h1-20H,(H,43,51)(H,44,52)(H2,41,45,47,49)(H2,42,46,48,50)
InChIKey
UWUVKHYTJLEFHF-UHFFFAOYSA-N
Compound name
2-chloro-4-[[5-chloro-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-4-(phenylcarbamoyl)phenyl]disulfanyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-N-phenylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

916.02966 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.03694 235.5
[M+Na]+ 939.01888 253.3
[M-H]- 915.02238 236.4
[M+NH4]+ 934.06348 243.1
[M+K]+ 954.99282 240.2
[M+H-H2O]+ 899.02692 220.6
[M+HCOO]- 961.02786 244.3
[M+CH3COO]- 975.04351 247.4
[M+Na-2H]- 937.00433 244.2
[M]+ 916.02911 284.7
[M]- 916.03021 284.7
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.