CID 471771

Chembl433537

Structural Information

Molecular Formula
C36H30N8O8S4
SMILES
COC1=CN=C(N=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=NC=C(C=N6)OC
InChI
InChI=1S/C36H30N8O8S4/c1-51-25-19-37-35(38-20-25)43-55(47,48)27-15-11-23(12-16-27)41-33(45)29-7-3-5-9-31(29)53-54-32-10-6-4-8-30(32)34(46)42-24-13-17-28(18-14-24)56(49,50)44-36-39-21-26(52-2)22-40-36/h3-22H,1-2H3,(H,41,45)(H,42,46)(H,37,38,43)(H,39,40,44)
InChIKey
OAHQQPHSWVBIIW-UHFFFAOYSA-N
Compound name
N-[4-[(5-methoxypyrimidin-2-yl)sulfamoyl]phenyl]-2-[[2-[[4-[(5-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

830.10693 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.11421 256.3
[M+Na]+ 853.09615 256.3
[M-H]- 829.09965 263.0
[M+NH4]+ 848.14075 242.8
[M+K]+ 869.07009 246.3
[M+H-H2O]+ 813.10419 245.8
[M+HCOO]- 875.10513 254.9
[M+CH3COO]- 889.12078 254.6
[M+Na-2H]- 851.08160 278.5
[M]+ 830.10638 255.9
[M]- 830.10748 255.9
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.