CID 16729284

Chembl244852

Structural Information

Molecular Formula
C29H24N8O4S2
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC=CC=C4)SCC(=O)NNC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H24N8O4S2/c38-24(33-34-26(40)20-12-6-2-7-13-20)18-43-29-35-32-23(37(29)36-27(41)21-14-8-3-9-15-21)16-22-17-42-28(30-22)31-25(39)19-10-4-1-5-11-19/h1-15,17H,16,18H2,(H,33,38)(H,34,40)(H,36,41)(H,30,31,39)
InChIKey
DWJHXWVIKXENPB-UHFFFAOYSA-N
Compound name
N-[4-[[4-benzamido-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

612.13617 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.14345 228.9
[M+Na]+ 635.12539 232.4
[M-H]- 611.12889 240.6
[M+NH4]+ 630.16999 228.2
[M+K]+ 651.09933 225.7
[M+H-H2O]+ 595.13343 219.2
[M+HCOO]- 657.13437 242.0
[M+CH3COO]- 671.15002 233.8
[M+Na-2H]- 633.11084 230.7
[M]+ 612.13562 232.7
[M]- 612.13672 232.7
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.