PubChemLite - 86518-54-9 (C31H30ClN3O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1OC(=O)COC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)Cl)CCC5=CC=CC=C5

InChI

InChI=1S/C31H30ClN3O4/c32-23-10-11-25-28(12-16-33-29(25)20-23)34-27-9-5-4-8-26(27)31(37)38-21-30(36)39-24-14-18-35(19-15-24)17-13-22-6-2-1-3-7-22/h1-12,16,20,24H,13-15,17-19,21H2,(H,33,34)

InChIKey

XXKFHRBYNIBWOT-UHFFFAOYSA-N

Compound name

[2-oxo-2-[1-(2-phenylethyl)piperidin-4-yl]oxyethyl] 2-[(7-chloroquinolin-4-yl)amino]benzoate

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]+	544.19978	229.6
[M+Na]+	566.18172	231.7
[M-H]-	542.18522	237.8
[M+NH4]+	561.22632	231.3
[M+K]+	582.15566	224.6
[M+H-H2O]+	526.18976	215.1
[M+HCOO]-	588.19070	238.3
[M+CH3COO]-	602.20635	233.8
[M+Na-2H]-	564.16717	229.2
[M]+	543.19195	230.2
[M]-	543.19305	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.19978

229.6

[M+Na]+

566.18172

231.7

[M-H]-

542.18522

237.8

[M+NH4]+

561.22632

231.3

[M+K]+

582.15566

224.6

[M+H-H2O]+

526.18976

215.1

[M+HCOO]-

588.19070

238.3

[M+CH3COO]-

602.20635

233.8

[M+Na-2H]-

564.16717

229.2

[M]+

543.19195

230.2

[M]-

543.19305

230.2

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

86518-54-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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