CID 471773

Chembl168527

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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

patents stripe