CID 44429508

Chembl231867

Structural Information

Molecular Formula
C25H23ClN8O5S2
SMILES
C1=CC=C(C=C1)C(=O)NNC(=O)CSC2=NN=C(N2NC(=O)C3=CC=C(C=C3)Cl)CC4=CSC(=N4)NCCC(=O)O
InChI
InChI=1S/C25H23ClN8O5S2/c26-17-8-6-16(7-9-17)23(39)33-34-19(12-18-13-40-24(28-18)27-11-10-21(36)37)29-32-25(34)41-14-20(35)30-31-22(38)15-4-2-1-3-5-15/h1-9,13H,10-12,14H2,(H,27,28)(H,30,35)(H,31,38)(H,33,39)(H,36,37)
InChIKey
VTYYVCJXEXLKJR-UHFFFAOYSA-N
Compound name
3-[[4-[[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

614.09216 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.09944 227.6
[M+Na]+ 637.08138 231.4
[M-H]- 613.08488 235.8
[M+NH4]+ 632.12598 227.7
[M+K]+ 653.05532 225.1
[M+H-H2O]+ 597.08942 219.3
[M+HCOO]- 659.09036 235.1
[M+CH3COO]- 673.10601 257.9
[M+Na-2H]- 635.06683 227.6
[M]+ 614.09161 234.7
[M]- 614.09271 234.7
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.