CID 16130336

Chembl262491

Structural Information

Molecular Formula
C52H36N6O12S4
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=C(C=C4)[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=C(C=C8)[N+](=O)[O-]
InChI
InChI=1S/C52H36N6O12S4/c59-49(33-9-21-39(22-10-33)57(63)64)53-35-13-25-41(26-14-35)73(67,68)43-29-17-37(18-30-43)55-51(61)45-5-1-3-7-47(45)71-72-48-8-4-2-6-46(48)52(62)56-38-19-31-44(32-20-38)74(69,70)42-27-15-36(16-28-42)54-50(60)34-11-23-40(24-12-34)58(65)66/h1-32H,(H,53,59)(H,54,60)(H,55,61)(H,56,62)
InChIKey
CBVYPNYRDHANAL-UHFFFAOYSA-N
Compound name
N-[4-[4-[(4-nitrobenzoyl)amino]phenyl]sulfonylphenyl]-2-[[2-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]sulfonylphenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1064.1274 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.1347 261.7
[M+Na]+ 1087.1166 277.9
[M-H]- 1063.1201 274.9
[M+NH4]+ 1082.1612 273.8
[M+K]+ 1103.0906 265.2
[M+H-H2O]+ 1047.1247 248.7
[M+HCOO]- 1109.1256 274.5
[M+CH3COO]- 1123.1413 305.5
[M+Na-2H]- 1085.1021 306.0
[M]+ 1064.1269 338.7
[M]- 1064.1279 338.7
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.