CID 25077305

Nsc704346

Structural Information

Molecular Formula
C54H36Cl6N8O6S4
SMILES
C1=CC=C(C=C1)C2C3=C(C=CC(=C3)Cl)NC(=N2)NS(=O)(=O)C4=C(C=C(C(=C4)C(=O)NC5=CC=C(C=C5)Cl)Cl)SSC6=C(C=C(C(=C6)Cl)C(=O)NC7=CC=C(C=C7)Cl)S(=O)(=O)NC8=NC(C9=C(N8)C=CC(=C9)Cl)C1=CC=CC=C1
InChI
InChI=1S/C54H36Cl6N8O6S4/c55-31-11-17-35(18-12-31)61-51(69)37-25-47(77(71,72)67-53-63-43-21-15-33(57)23-39(43)49(65-53)29-7-3-1-4-8-29)45(27-41(37)59)75-76-46-28-42(60)38(52(70)62-36-19-13-32(56)14-20-36)26-48(46)78(73,74)68-54-64-44-22-16-34(58)24-40(44)50(66-54)30-9-5-2-6-10-30/h1-28,49-50H,(H,61,69)(H,62,70)(H2,63,65,67)(H2,64,66,68)
InChIKey
AXIDRSVROYJDIL-UHFFFAOYSA-N
Compound name
2-chloro-4-[[5-chloro-4-[(4-chlorophenyl)carbamoyl]-2-[(6-chloro-4-phenyl-1,4-dihydroquinazolin-2-yl)sulfamoyl]phenyl]disulfanyl]-N-(4-chlorophenyl)-5-[(6-chloro-4-phenyl-1,4-dihydroquinazolin-2-yl)sulfamoyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1229.9772 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1230.9845 238.2
[M+Na]+ 1252.9664 254.2
[M-H]- 1228.9699 242.1
[M+NH4]+ 1248.0110 245.9
[M+K]+ 1268.9404 239.3
[M+H-H2O]+ 1212.9745 227.7
[M+HCOO]- 1274.9754 247.4
[M+CH3COO]- 1288.9911 250.1
[M+Na-2H]- 1250.9519 260.6
[M]+ 1229.9767 282.7
[M]- 1229.9777 282.7
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.