PubChemLite - Chembl393676 (C29H23ClN8O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC=C(C=C4)Cl)SCC(=O)NNC(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H23ClN8O4S2/c30-21-13-11-20(12-14-21)27(42)37-38-23(15-22-16-43-28(31-22)32-25(40)18-7-3-1-4-8-18)33-36-29(38)44-17-24(39)34-35-26(41)19-9-5-2-6-10-19/h1-14,16H,15,17H2,(H,34,39)(H,35,41)(H,37,42)(H,31,32,40)

InChIKey

OPSMLSVVHFWNNL-UHFFFAOYSA-N

Compound name

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

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]+	647.10448	235.4
[M+Na]+	669.08642	240.0
[M-H]-	645.08992	247.6
[M+NH4]+	664.13102	234.6
[M+K]+	685.06036	232.8
[M+H-H2O]+	629.09446	226.3
[M+HCOO]-	691.09540	244.2
[M+CH3COO]-	705.11105	240.2
[M+Na-2H]-	667.07187	236.2
[M]+	646.09665	242.0
[M]-	646.09775	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.10448

235.4

[M+Na]+

669.08642

240.0

[M-H]-

645.08992

247.6

[M+NH4]+

664.13102

234.6

[M+K]+

685.06036

232.8

[M+H-H2O]+

629.09446

226.3

[M+HCOO]-

691.09540

244.2

[M+CH3COO]-

705.11105

240.2

[M+Na-2H]-

667.07187

236.2

[M]+

646.09665

242.0

[M]-

646.09775

242.0

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

Chembl393676

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe