CID 16729292

Chembl241938

Structural Information

Molecular Formula
C29H24N8O3S2
SMILES
C1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2NC(=O)C3=CC=CC=C3)CC4=CSC(=N4)NC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H24N8O3S2/c38-25(34-30-17-20-10-4-1-5-11-20)19-42-29-35-33-24(37(29)36-27(40)22-14-8-3-9-15-22)16-23-18-41-28(31-23)32-26(39)21-12-6-2-7-13-21/h1-15,17-18H,16,19H2,(H,34,38)(H,36,40)(H,31,32,39)/b30-17+
InChIKey
ANVTUJNDAMJQMR-OCSSWDANSA-N
Compound name
N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-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

596.1413 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14858 228.9
[M+Na]+ 619.13052 233.9
[M-H]- 595.13402 241.7
[M+NH4]+ 614.17512 229.7
[M+K]+ 635.10446 226.0
[M+H-H2O]+ 579.13856 218.5
[M+HCOO]- 641.13950 244.1
[M+CH3COO]- 655.15515 234.7
[M+Na-2H]- 617.11597 230.7
[M]+ 596.14075 233.5
[M]- 596.14185 233.5
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.