PubChemLite - Chembl244691 (C20H22N8O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22N8O5S2/c1-12(29)23-25-16(30)11-35-20-26-24-15(28(20)27-18(33)13-5-3-2-4-6-13)9-14-10-34-19(22-14)21-8-7-17(31)32/h2-6,10H,7-9,11H2,1H3,(H,21,22)(H,23,29)(H,25,30)(H,27,33)(H,31,32)

InChIKey

XNGZBKDVNBKPPD-UHFFFAOYSA-N

Compound name

3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-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]+	519.12278	210.5
[M+Na]+	541.10472	214.1
[M-H]-	517.10822	215.3
[M+NH4]+	536.14932	213.5
[M+K]+	557.07866	209.1
[M+H-H2O]+	501.11276	201.6
[M+HCOO]-	563.11370	222.2
[M+CH3COO]-	577.12935	243.6
[M+Na-2H]-	539.09017	210.2
[M]+	518.11495	215.4
[M]-	518.11605	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.12278

210.5

[M+Na]+

541.10472

214.1

[M-H]-

517.10822

215.3

[M+NH4]+

536.14932

213.5

[M+K]+

557.07866

209.1

[M+H-H2O]+

501.11276

201.6

[M+HCOO]-

563.11370

222.2

[M+CH3COO]-

577.12935

243.6

[M+Na-2H]-

539.09017

210.2

[M]+

518.11495

215.4

[M]-

518.11605

215.4

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

Chembl244691

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe