CID 16129924

Nsc694547

Structural Information

Molecular Formula
C52H40N6O14S6
SMILES
C1=CC=C(C(=C1)CS(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4SSC5=CC=CC=C5C(=O)NC6=CC=C(C=C6)S(=O)(=O)C7=CC=C(C=C7)NS(=O)(=O)CC8=CC=CC=C8[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C52H40N6O14S6/c59-51(53-37-17-25-41(26-18-37)77(69,70)43-29-21-39(22-30-43)55-75(65,66)33-35-9-1-5-13-47(35)57(61)62)45-11-3-7-15-49(45)73-74-50-16-8-4-12-46(50)52(60)54-38-19-27-42(28-20-38)78(71,72)44-31-23-40(24-32-44)56-76(67,68)34-36-10-2-6-14-48(36)58(63)64/h1-32,55-56H,33-34H2,(H,53,59)(H,54,60)
InChIKey
KLYQGLKZLXZCRH-UHFFFAOYSA-N
Compound name
N-[4-[4-[(2-nitrophenyl)methylsulfonylamino]phenyl]sulfonylphenyl]-2-[[2-[[4-[4-[(2-nitrophenyl)methylsulfonylamino]phenyl]sulfonylphenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1164.0927 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1165.1000 264.6
[M+Na]+ 1187.0819 281.7
[M-H]- 1163.0854 277.0
[M+NH4]+ 1182.1265 276.3
[M+K]+ 1203.0559 268.5
[M+H-H2O]+ 1147.0900 255.2
[M+HCOO]- 1209.0909 277.0
[M+CH3COO]- 1223.1066 303.3
[M+Na-2H]- 1185.0674 303.1
[M]+ 1164.0922 333.9
[M]- 1164.0932 333.9
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.