CID 397062

Nsc704344

Structural Information

Molecular Formula
C40H30Cl2N10O6S4
SMILES
CC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)SSC3=C(C=C(C(=C3)Cl)C(=O)NC4=CC=C(C=C4)C)S(=O)(=O)NC5=NC6=C(N5)C=CC=N6)S(=O)(=O)NC7=NC8=C(N7)C=CC=N8
InChI
InChI=1S/C40H30Cl2N10O6S4/c1-21-7-11-23(12-8-21)45-37(53)25-17-33(61(55,56)51-39-47-29-5-3-15-43-35(29)49-39)31(19-27(25)41)59-60-32-20-28(42)26(38(54)46-24-13-9-22(2)10-14-24)18-34(32)62(57,58)52-40-48-30-6-4-16-44-36(30)50-40/h3-20H,1-2H3,(H,45,53)(H,46,54)(H2,43,47,49,51)(H2,44,48,50,52)
InChIKey
AIQNPBYJKYSKMY-UHFFFAOYSA-N
Compound name
2-chloro-4-[[5-chloro-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-4-[(4-methylphenyl)carbamoyl]phenyl]disulfanyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-N-(4-methylphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.061 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.06828 241.2
[M+Na]+ 967.05022 259.5
[M-H]- 943.05372 242.6
[M+NH4]+ 962.09482 249.1
[M+K]+ 983.02416 245.5
[M+H-H2O]+ 927.05826 226.8
[M+HCOO]- 989.05920 250.2
[M+CH3COO]- 1003.0749 253.1
[M+Na-2H]- 965.03567 250.9
[M]+ 944.06045 291.3
[M]- 944.06155 291.3
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.