PubChemLite - Chembl233073 (C25H23ClN8O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2NC(=O)C3=CC=C(C=C3)Cl)CC4=CSC(=N4)NCCC(=O)O

InChI

InChI=1S/C25H23ClN8O4S2/c26-18-8-6-17(7-9-18)23(38)33-34-20(12-19-14-39-24(29-19)27-11-10-22(36)37)30-32-25(34)40-15-21(35)31-28-13-16-4-2-1-3-5-16/h1-9,13-14H,10-12,15H2,(H,27,29)(H,31,35)(H,33,38)(H,36,37)/b28-13+

InChIKey

LAKIWNNGQWULBU-XODNFHPESA-N

Compound name

3-[[4-[[5-[2-[(2E)-2-benzylidenehydrazinyl]-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

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]+	599.10448	228.0
[M+Na]+	621.08642	233.3
[M-H]-	597.08992	237.2
[M+NH4]+	616.13102	229.5
[M+K]+	637.06036	225.8
[M+H-H2O]+	581.09446	218.9
[M+HCOO]-	643.09540	237.5
[M+CH3COO]-	657.11105	257.3
[M+Na-2H]-	619.07187	228.0
[M]+	598.09665	235.9
[M]-	598.09775	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.10448

228.0

[M+Na]+

621.08642

233.3

[M-H]-

597.08992

237.2

[M+NH4]+

616.13102

229.5

[M+K]+

637.06036

225.8

[M+H-H2O]+

581.09446

218.9

[M+HCOO]-

643.09540

237.5

[M+CH3COO]-

657.11105

257.3

[M+Na-2H]-

619.07187

228.0

[M]+

598.09665

235.9

[M]-

598.09775

235.9

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

Chembl233073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe