PubChemLite - Chembl232492 (C20H20Cl2N8O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NN2C(=NN=C2SCC(=O)NNC(=O)CCl)CC3=CSC(=N3)NCCC(=O)O)Cl

InChI

InChI=1S/C20H20Cl2N8O5S2/c21-8-15(31)26-27-16(32)10-37-20-28-25-14(7-13-9-36-19(24-13)23-6-5-17(33)34)30(20)29-18(35)11-1-3-12(22)4-2-11/h1-4,9H,5-8,10H2,(H,23,24)(H,26,31)(H,27,32)(H,29,35)(H,33,34)

InChIKey

FMLXCYYFKJXEAM-UHFFFAOYSA-N

Compound name

3-[[4-[[5-[2-[2-(2-chloroacetyl)hydrazinyl]-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]+	587.04482	219.3
[M+Na]+	609.02676	223.9
[M-H]-	585.03026	224.4
[M+NH4]+	604.07136	221.6
[M+K]+	625.00070	218.0
[M+H-H2O]+	569.03480	212.2
[M+HCOO]-	631.03574	222.0
[M+CH3COO]-	645.05139	251.0
[M+Na-2H]-	607.01221	217.8
[M]+	586.03699	227.7
[M]-	586.03809	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.04482

219.3

[M+Na]+

609.02676

223.9

[M-H]-

585.03026

224.4

[M+NH4]+

604.07136

221.6

[M+K]+

625.00070

218.0

[M+H-H2O]+

569.03480

212.2

[M+HCOO]-

631.03574

222.0

[M+CH3COO]-

645.05139

251.0

[M+Na-2H]-

607.01221

217.8

[M]+

586.03699

227.7

[M]-

586.03809

227.7

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

Chembl232492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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