PubChemLite - Chembl234557 (C20H21ClN8O5S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NNC(=O)CSC1=NN=C(N1NC(=O)C2=CC=C(C=C2)Cl)CC3=CSC(=N3)NCCC(=O)O

InChI

InChI=1S/C20H21ClN8O5S2/c1-11(30)24-26-16(31)10-36-20-27-25-15(8-14-9-35-19(23-14)22-7-6-17(32)33)29(20)28-18(34)12-2-4-13(21)5-3-12/h2-5,9H,6-8,10H2,1H3,(H,22,23)(H,24,30)(H,26,31)(H,28,34)(H,32,33)

InChIKey

NZWSUOOSFJXEEX-UHFFFAOYSA-N

Compound name

3-[[4-[[5-[2-(2-acetylhydrazinyl)-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]+	553.08378	216.7
[M+Na]+	575.06572	221.3
[M-H]-	551.06922	222.1
[M+NH4]+	570.11032	219.6
[M+K]+	591.03966	215.6
[M+H-H2O]+	535.07376	208.8
[M+HCOO]-	597.07470	224.0
[M+CH3COO]-	611.09035	248.0
[M+Na-2H]-	573.05117	215.4
[M]+	552.07595	224.0
[M]-	552.07705	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.08378

216.7

[M+Na]+

575.06572

221.3

[M-H]-

551.06922

222.1

[M+NH4]+

570.11032

219.6

[M+K]+

591.03966

215.6

[M+H-H2O]+

535.07376

208.8

[M+HCOO]-

597.07470

224.0

[M+CH3COO]-

611.09035

248.0

[M+Na-2H]-

573.05117

215.4

[M]+

552.07595

224.0

[M]-

552.07705

224.0

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

Chembl234557

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe