CID 471769

Chembl355549

Structural Information

Molecular Formula
C36H30N8O6S4
SMILES
CC1=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=NC=CC(=N6)C
InChI
InChI=1S/C36H30N8O6S4/c1-23-19-21-37-35(39-23)43-53(47,48)27-15-11-25(12-16-27)41-33(45)29-7-3-5-9-31(29)51-52-32-10-6-4-8-30(32)34(46)42-26-13-17-28(18-14-26)54(49,50)44-36-38-22-20-24(2)40-36/h3-22H,1-2H3,(H,41,45)(H,42,46)(H,37,39,43)(H,38,40,44)
InChIKey
FXLIRUOXVRNABI-UHFFFAOYSA-N
Compound name
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[[2-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

798.1171 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.12438 254.8
[M+Na]+ 821.10632 256.4
[M-H]- 797.10982 261.7
[M+NH4]+ 816.15092 242.9
[M+K]+ 837.08026 244.4
[M+H-H2O]+ 781.11436 244.6
[M+HCOO]- 843.11530 253.1
[M+CH3COO]- 857.13095 253.6
[M+Na-2H]- 819.09177 269.1
[M]+ 798.11655 252.6
[M]- 798.11765 252.6
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.