CID 471767

Chembl169773

Structural Information

Molecular Formula
C38H34N8O10S4
SMILES
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)NC5=CC=C(C=C5)S(=O)(=O)NC6=CC(=NC(=N6)OC)OC)OC
InChI
InChI=1S/C38H34N8O10S4/c1-53-33-21-31(41-37(43-33)55-3)45-59(49,50)25-17-13-23(14-18-25)39-35(47)27-9-5-7-11-29(27)57-58-30-12-8-6-10-28(30)36(48)40-24-15-19-26(20-16-24)60(51,52)46-32-22-34(54-2)44-38(42-32)56-4/h5-22H,1-4H3,(H,39,47)(H,40,48)(H,41,43,45)(H,42,44,46)
InChIKey
SUCVWNSMEQGYCE-UHFFFAOYSA-N
Compound name
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-[[2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

890.12805 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.13533 272.7
[M+Na]+ 913.11727 287.6
[M-H]- 889.12077 273.4
[M+NH4]+ 908.16187 278.7
[M+K]+ 929.09121 268.4
[M+H-H2O]+ 873.12531 256.2
[M+HCOO]- 935.12625 279.4
[M+CH3COO]- 949.14190 281.9
[M+Na-2H]- 911.10272 288.3
[M]+ 890.12750 318.0
[M]- 890.12860 318.0
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.