PubChemLite - Chembl428572 (C19H20N6O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H20N6O5S2/c1-30-16(28)11-32-19-23-22-14(25(19)24-17(29)12-5-3-2-4-6-12)9-13-10-31-18(21-13)20-8-7-15(26)27/h2-6,10H,7-9,11H2,1H3,(H,20,21)(H,24,29)(H,26,27)

InChIKey

NEIJRIAWODLSCP-UHFFFAOYSA-N

Compound name

3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-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]+	477.10094	203.6
[M+Na]+	499.08288	209.9
[M-H]-	475.08638	208.5
[M+NH4]+	494.12748	209.2
[M+K]+	515.05682	204.7
[M+H-H2O]+	459.09092	195.3
[M+HCOO]-	521.09186	214.7
[M+CH3COO]-	535.10751	231.2
[M+Na-2H]-	497.06833	201.3
[M]+	476.09311	211.1
[M]-	476.09421	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.10094

203.6

[M+Na]+

499.08288

209.9

[M-H]-

475.08638

208.5

[M+NH4]+

494.12748

209.2

[M+K]+

515.05682

204.7

[M+H-H2O]+

459.09092

195.3

[M+HCOO]-

521.09186

214.7

[M+CH3COO]-

535.10751

231.2

[M+Na-2H]-

497.06833

201.3

[M]+

476.09311

211.1

[M]-

476.09421

211.1

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

Chembl428572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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