CID 471785

Chembl354052

Structural Information

Molecular Formula
C42H30N8O6S4
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3)SSC5=CC=CC=C5C(=O)NC6=CC=C(C=C6)S(=O)(=O)NC7=NC8=CC=CC=C8N=C7
InChI
InChI=1S/C42H30N8O6S4/c51-41(45-27-17-21-29(22-18-27)59(53,54)49-39-25-43-33-11-3-5-13-35(33)47-39)31-9-1-7-15-37(31)57-58-38-16-8-2-10-32(38)42(52)46-28-19-23-30(24-20-28)60(55,56)50-40-26-44-34-12-4-6-14-36(34)48-40/h1-26H,(H,45,51)(H,46,52)(H,47,49)(H,48,50)
InChIKey
BAUKTNHOKZWDME-UHFFFAOYSA-N
Compound name
N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]-2-[[2-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

870.1171 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.12438 248.7
[M+Na]+ 893.10632 250.5
[M-H]- 869.10982 255.5
[M+NH4]+ 888.15092 236.1
[M+K]+ 909.08026 240.8
[M+H-H2O]+ 853.11436 239.5
[M+HCOO]- 915.11530 246.8
[M+CH3COO]- 929.13095 247.3
[M+Na-2H]- 891.09177 278.0
[M]+ 870.11655 247.8
[M]- 870.11765 247.8
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.