CID 44429525

Chembl397204

Structural Information

Molecular Formula
C24H20ClN9O6S2
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC(=CC=C4)[N+](=O)[O-])SCC(=O)NNC(=O)CCl
InChI
InChI=1S/C24H20ClN9O6S2/c25-11-19(35)29-30-20(36)13-42-24-31-28-18(33(24)32-22(38)15-7-4-8-17(9-15)34(39)40)10-16-12-41-23(26-16)27-21(37)14-5-2-1-3-6-14/h1-9,12H,10-11,13H2,(H,29,35)(H,30,36)(H,32,38)(H,26,27,37)
InChIKey
VVRLRTLTKKVOIX-UHFFFAOYSA-N
Compound name
N-[3-[(2-benzamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.06665 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.07393 227.5
[M+Na]+ 652.05587 228.0
[M-H]- 628.05937 236.5
[M+NH4]+ 647.10047 225.8
[M+K]+ 668.02981 218.6
[M+H-H2O]+ 612.06391 222.3
[M+HCOO]- 674.06485 236.5
[M+CH3COO]- 688.08050 254.1
[M+Na-2H]- 650.04132 232.3
[M]+ 629.06610 230.8
[M]- 629.06720 230.8
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.