PubChemLite - Chembl244504 (C24H22N8O4S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NNC(=O)CSC1=NN=C(N1NC(=O)C2=CC=CC=C2)CC3=CSC(=N3)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H22N8O4S2/c1-15(33)27-29-20(34)14-38-24-30-28-19(32(24)31-22(36)17-10-6-3-7-11-17)12-18-13-37-23(25-18)26-21(35)16-8-4-2-5-9-16/h2-11,13H,12,14H2,1H3,(H,27,33)(H,29,34)(H,31,36)(H,25,26,35)

InChIKey

OILWAOBAXWZBEF-UHFFFAOYSA-N

Compound name

N-[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	551.12782	219.1
[M+Na]+	573.10976	223.5
[M-H]-	549.11326	228.3
[M+NH4]+	568.15436	221.4
[M+K]+	589.08370	217.5
[M+H-H2O]+	533.11780	209.8
[M+HCOO]-	595.11874	232.4
[M+CH3COO]-	609.13439	250.0
[M+Na-2H]-	571.09521	219.7
[M]+	550.11999	223.7
[M]-	550.12109	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.12782

219.1

[M+Na]+

573.10976

223.5

[M-H]-

549.11326

228.3

[M+NH4]+

568.15436

221.4

[M+K]+

589.08370

217.5

[M+H-H2O]+

533.11780

209.8

[M+HCOO]-

595.11874

232.4

[M+CH3COO]-

609.13439

250.0

[M+Na-2H]-

571.09521

219.7

[M]+

550.11999

223.7

[M]-

550.12109

223.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl244504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe