PubChemLite - Chembl399808 (C18H19ClN8O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H19ClN8O4S2/c19-11-3-1-10(2-4-11)16(31)26-27-13(24-25-18(27)33-9-14(28)23-20)7-12-8-32-17(22-12)21-6-5-15(29)30/h1-4,8H,5-7,9,20H2,(H,21,22)(H,23,28)(H,26,31)(H,29,30)

InChIKey

QYCAOWUXVAQWNK-UHFFFAOYSA-N

Compound name

3-[[4-[[4-[(4-chlorobenzoyl)amino]-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]+	511.07320	205.6
[M+Na]+	533.05514	211.8
[M-H]-	509.05864	210.6
[M+NH4]+	528.09974	210.2
[M+K]+	549.02908	205.1
[M+H-H2O]+	493.06318	197.8
[M+HCOO]-	555.06412	213.7
[M+CH3COO]-	569.07977	240.9
[M+Na-2H]-	531.04059	204.5
[M]+	510.06537	211.5
[M]-	510.06647	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.07320

205.6

[M+Na]+

533.05514

211.8

[M-H]-

509.05864

210.6

[M+NH4]+

528.09974

210.2

[M+K]+

549.02908

205.1

[M+H-H2O]+

493.06318

197.8

[M+HCOO]-

555.06412

213.7

[M+CH3COO]-

569.07977

240.9

[M+Na-2H]-

531.04059

204.5

[M]+

510.06537

211.5

[M]-

510.06647

211.5

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

Chembl399808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe