PubChemLite - Chembl414802 (C18H20N8O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCC(=O)NN)CC3=CSC(=N3)NCCC(=O)O

InChI

InChI=1S/C18H20N8O4S2/c19-22-14(27)10-32-18-24-23-13(26(18)25-16(30)11-4-2-1-3-5-11)8-12-9-31-17(21-12)20-7-6-15(28)29/h1-5,9H,6-8,10,19H2,(H,20,21)(H,22,27)(H,25,30)(H,28,29)

InChIKey

HZGBRSQWJMBAES-UHFFFAOYSA-N

Compound name

3-[[4-[[4-benzamido-5-(2-hydrazinyl-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]+	477.11218	198.7
[M+Na]+	499.09412	203.8
[M-H]-	475.09762	203.2
[M+NH4]+	494.13872	203.4
[M+K]+	515.06806	197.9
[M+H-H2O]+	459.10216	190.0
[M+HCOO]-	521.10310	211.2
[M+CH3COO]-	535.11875	236.5
[M+Na-2H]-	497.07957	198.7
[M]+	476.10435	202.3
[M]-	476.10545	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.11218

198.7

[M+Na]+

499.09412

203.8

[M-H]-

475.09762

203.2

[M+NH4]+

494.13872

203.4

[M+K]+

515.06806

197.9

[M+H-H2O]+

459.10216

190.0

[M+HCOO]-

521.10310

211.2

[M+CH3COO]-

535.11875

236.5

[M+Na-2H]-

497.07957

198.7

[M]+

476.10435

202.3

[M]-

476.10545

202.3

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

Chembl414802

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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