CID 16729262

Chembl395083

Structural Information

Molecular Formula
C31H26Cl2N12O4S4
SMILES
C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCSC3=NN=C(N3NC(=O)C4=CC=CC=C4)CC5=CSC(=N5)NC(=O)CCl)CC6=CSC(=N6)NC(=O)CCl
InChI
InChI=1S/C31H26Cl2N12O4S4/c32-13-24(46)36-28-34-20(15-50-28)11-22-38-40-30(44(22)42-26(48)18-7-3-1-4-8-18)52-17-53-31-41-39-23(12-21-16-51-29(35-21)37-25(47)14-33)45(31)43-27(49)19-9-5-2-6-10-19/h1-10,15-16H,11-14,17H2,(H,42,48)(H,43,49)(H,34,36,46)(H,35,37,47)
InChIKey
DFVPKENAGIANKF-UHFFFAOYSA-N
Compound name
N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

828.04596 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.05324 238.9
[M+Na]+ 851.03518 247.1
[M-H]- 827.03868 251.9
[M+NH4]+ 846.07978 234.8
[M+K]+ 867.00912 240.7
[M+H-H2O]+ 811.04322 237.9
[M+HCOO]- 873.04416 235.8
[M+CH3COO]- 887.05981 242.7
[M+Na-2H]- 849.02063 240.2
[M]+ 828.04541 248.6
[M]- 828.04651 248.6
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.