CID 16130337

Chembl408162

Structural Information

Molecular Formula
C52H34N8O16S4
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])SSC5=CC=CC=C5C(=O)NC6=CC=C(C=C6)S(=O)(=O)C7=CC=C(C=C7)NC(=O)C8=CC(=CC(=C8)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C52H34N8O16S4/c61-49(31-25-37(57(65)66)29-38(26-31)58(67)68)53-33-9-17-41(18-10-33)79(73,74)43-21-13-35(14-22-43)55-51(63)45-5-1-3-7-47(45)77-78-48-8-4-2-6-46(48)52(64)56-36-15-23-44(24-16-36)80(75,76)42-19-11-34(12-20-42)54-50(62)32-27-39(59(69)70)30-40(28-32)60(71)72/h1-30H,(H,53,61)(H,54,62)(H,55,63)(H,56,64)
InChIKey
NBDYAVMDLXMIPU-UHFFFAOYSA-N
Compound name
N-[4-[4-[[2-[[2-[[4-[4-[(3,5-dinitrobenzoyl)amino]phenyl]sulfonylphenyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]phenyl]sulfonylphenyl]-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1154.0975 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1155.1048 237.2
[M+Na]+ 1177.0867 250.4
[M-H]- 1153.0902 252.0
[M+NH4]+ 1172.1313 249.8
[M+K]+ 1193.0607 242.2
[M+H-H2O]+ 1137.0948 229.7
[M+HCOO]- 1199.0957 251.0
[M+CH3COO]- 1213.1114 294.2
[M+Na-2H]- 1175.0722 293.2
[M]+ 1154.0970 318.7
[M]- 1154.0980 318.7
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.