PubChemLite - Chembl231860 (C19H19ClN10O3S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NN2C(=NN=C2SCC3=NNC(=S)N3N)CC4=CSC(=N4)NCCC(=O)O)Cl

InChI

InChI=1S/C19H19ClN10O3S3/c20-11-3-1-10(2-4-11)16(33)28-30-13(7-12-8-35-17(23-12)22-6-5-15(31)32)24-27-19(30)36-9-14-25-26-18(34)29(14)21/h1-4,8H,5-7,9,21H2,(H,22,23)(H,26,34)(H,28,33)(H,31,32)

InChIKey

AZHUNESGDLNFRT-UHFFFAOYSA-N

Compound name

3-[[4-[[5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-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]+	567.05654	209.1
[M+Na]+	589.03848	219.6
[M-H]-	565.04198	214.5
[M+NH4]+	584.08308	210.9
[M+K]+	605.01242	210.2
[M+H-H2O]+	549.04652	204.9
[M+HCOO]-	611.04746	210.0
[M+CH3COO]-	625.06311	215.1
[M+Na-2H]-	587.02393	205.7
[M]+	566.04871	214.4
[M]-	566.04981	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.05654

209.1

[M+Na]+

589.03848

219.6

[M-H]-

565.04198

214.5

[M+NH4]+

584.08308

210.9

[M+K]+

605.01242

210.2

[M+H-H2O]+

549.04652

204.9

[M+HCOO]-

611.04746

210.0

[M+CH3COO]-

625.06311

215.1

[M+Na-2H]-

587.02393

205.7

[M]+

566.04871

214.4

[M]-

566.04981

214.4

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

Chembl231860

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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