CID 471800

Chembl170951

Structural Information

Molecular Formula
C42H34N4O8S4
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)NC5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)NC(=O)C
InChI
InChI=1S/C42H34N4O8S4/c1-27(47)43-29-11-19-33(20-12-29)57(51,52)35-23-15-31(16-24-35)45-41(49)37-7-3-5-9-39(37)55-56-40-10-6-4-8-38(40)42(50)46-32-17-25-36(26-18-32)58(53,54)34-21-13-30(14-22-34)44-28(2)48/h3-26H,1-2H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)
InChIKey
CROJPCGABFENEJ-UHFFFAOYSA-N
Compound name
N-[4-(4-acetamidophenyl)sulfonylphenyl]-2-[[2-[[4-(4-acetamidophenyl)sulfonylphenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.126 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.13328 276.1
[M+Na]+ 873.11522 272.6
[M-H]- 849.11872 284.6
[M+NH4]+ 868.15982 265.3
[M+K]+ 889.08916 264.8
[M+H-H2O]+ 833.12326 264.2
[M+HCOO]- 895.12420 274.6
[M+CH3COO]- 909.13985 295.2
[M+Na-2H]- 871.10067 287.4
[M]+ 850.12545 274.3
[M]- 850.12655 274.3
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.