CID 25077304

Nsc704345

Structural Information

Molecular Formula
C54H38Cl4N8O6S4
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=CC=C5)Cl)SSC6=C(C=C(C(=C6)Cl)C(=O)NC7=CC=CC=C7)S(=O)(=O)NC8=NC(C9=C(N8)C=CC(=C9)Cl)C1=CC=CC=C1
InChI
InChI=1S/C54H38Cl4N8O6S4/c55-33-21-23-43-39(25-33)49(31-13-5-1-6-14-31)63-53(61-43)65-75(69,70)47-27-37(51(67)59-35-17-9-3-10-18-35)41(57)29-45(47)73-74-46-30-42(58)38(52(68)60-36-19-11-4-12-20-36)28-48(46)76(71,72)66-54-62-44-24-22-34(56)26-40(44)50(64-54)32-15-7-2-8-16-32/h1-30,49-50H,(H,59,67)(H,60,68)(H2,61,63,65)(H2,62,64,66)
InChIKey
GCKLFWNZYAZILX-UHFFFAOYSA-N
Compound name
2-chloro-4-[[5-chloro-2-[(6-chloro-4-phenyl-1,4-dihydroquinazolin-2-yl)sulfamoyl]-4-(phenylcarbamoyl)phenyl]disulfanyl]-5-[(6-chloro-4-phenyl-1,4-dihydroquinazolin-2-yl)sulfamoyl]-N-phenylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1162.0552 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.0625 245.3
[M+Na]+ 1185.0444 262.5
[M-H]- 1161.0479 249.1
[M+NH4]+ 1180.0890 253.5
[M+K]+ 1201.0184 246.2
[M+H-H2O]+ 1145.0525 232.1
[M+HCOO]- 1207.0534 254.7
[M+CH3COO]- 1221.0691 257.4
[M+Na-2H]- 1183.0299 267.5
[M]+ 1162.0547 295.3
[M]- 1162.0557 295.3
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.