CID 16129925

Nsc694548

Structural Information

Molecular Formula
C54H42N4O10S4
SMILES
COC1=CC=C(C=C1)C(=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)NC(=O)C8=CC=C(C=C8)OC
InChI
InChI=1S/C54H42N4O10S4/c1-67-41-23-11-35(12-24-41)51(59)55-37-15-27-43(28-16-37)71(63,64)45-31-19-39(20-32-45)57-53(61)47-7-3-5-9-49(47)69-70-50-10-6-4-8-48(50)54(62)58-40-21-33-46(34-22-40)72(65,66)44-29-17-38(18-30-44)56-52(60)36-13-25-42(68-2)26-14-36/h3-34H,1-2H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)
InChIKey
CVLWKMAKTFGGDA-UHFFFAOYSA-N
Compound name
N-[4-[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylphenyl]-2-[[2-[[4-[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylphenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1034.1783 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.1856 299.5
[M+Na]+ 1057.1675 316.7
[M-H]- 1033.1710 309.1
[M+NH4]+ 1052.2121 309.0
[M+K]+ 1073.1415 299.6
[M+H-H2O]+ 1017.1756 281.9
[M+HCOO]- 1079.1765 309.1
[M+CH3COO]- 1093.1922 310.7
[M+Na-2H]- 1055.1530 325.4
[M]+ 1034.1778 356.9
[M]- 1034.1788 356.9
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.