CID 471802

Chembl352360

Structural Information

Molecular Formula
C38H26N4O10S4
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])SSC4=CC=CC=C4C(=O)NC5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C38H26N4O10S4/c43-37(39-25-9-17-29(18-10-25)55(49,50)31-21-13-27(14-22-31)41(45)46)33-5-1-3-7-35(33)53-54-36-8-4-2-6-34(36)38(44)40-26-11-19-30(20-12-26)56(51,52)32-23-15-28(16-24-32)42(47)48/h1-24H,(H,39,43)(H,40,44)
InChIKey
VUVSVKNIYLHYKZ-UHFFFAOYSA-N
Compound name
N-[4-(4-nitrophenyl)sulfonylphenyl]-2-[[2-[[4-(4-nitrophenyl)sulfonylphenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

826.05316 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.06044 269.0
[M+Na]+ 849.04238 260.4
[M-H]- 825.04588 276.8
[M+NH4]+ 844.08698 256.4
[M+K]+ 865.01632 244.8
[M+H-H2O]+ 809.05042 261.7
[M+HCOO]- 871.05136 267.6
[M+CH3COO]- 885.06701 272.0
[M+Na-2H]- 847.02783 285.4
[M]+ 826.05261 259.1
[M]- 826.05371 259.1
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.