CID 471788

Chembl354032

Structural Information

Molecular Formula
C38H34N8O6S4
SMILES
CC1=CC(=NC(=N1)C)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=NC(=NC(=C6)C)C
InChI
InChI=1S/C38H34N8O6S4/c1-23-21-35(41-25(3)39-23)45-55(49,50)29-17-13-27(14-18-29)43-37(47)31-9-5-7-11-33(31)53-54-34-12-8-6-10-32(34)38(48)44-28-15-19-30(20-16-28)56(51,52)46-36-22-24(2)40-26(4)42-36/h5-22H,1-4H3,(H,43,47)(H,44,48)(H,39,41,45)(H,40,42,46)
InChIKey
BVIPSSQCZPAHKU-UHFFFAOYSA-N
Compound name
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[[2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

826.14844 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.15572 263.4
[M+Na]+ 849.13766 264.9
[M-H]- 825.14116 270.3
[M+NH4]+ 844.18226 250.6
[M+K]+ 865.11160 252.9
[M+H-H2O]+ 809.14570 252.7
[M+HCOO]- 871.14664 260.7
[M+CH3COO]- 885.16229 261.6
[M+Na-2H]- 847.12311 275.9
[M]+ 826.14789 262.4
[M]- 826.14899 262.4
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.