PubChemLite - 86518-46-9 (C30H28ClN3O4)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)(C2=CC=CC=C2)OC(=O)COC(=O)C3=CC=CC=C3NC4=C5C=CC(=CC5=NC=C4)Cl

InChI

InChI=1S/C30H28ClN3O4/c1-34-17-14-30(15-18-34,21-7-3-2-4-8-21)38-28(35)20-37-29(36)24-9-5-6-10-25(24)33-26-13-16-32-27-19-22(31)11-12-23(26)27/h2-13,16,19H,14-15,17-18,20H2,1H3,(H,32,33)

InChIKey

LFRYMLIHTYNYAF-UHFFFAOYSA-N

Compound name

[2-(1-methyl-4-phenylpiperidin-4-yl)oxy-2-oxoethyl] 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]+	530.18408	226.7
[M+Na]+	552.16602	230.4
[M-H]-	528.16952	235.5
[M+NH4]+	547.21062	231.0
[M+K]+	568.13996	224.0
[M+H-H2O]+	512.17406	212.4
[M+HCOO]-	574.17500	235.8
[M+CH3COO]-	588.19065	231.8
[M+Na-2H]-	550.15147	227.7
[M]+	529.17625	227.3
[M]-	529.17735	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.18408

226.7

[M+Na]+

552.16602

230.4

[M-H]-

528.16952

235.5

[M+NH4]+

547.21062

231.0

[M+K]+

568.13996

224.0

[M+H-H2O]+

512.17406

212.4

[M+HCOO]-

574.17500

235.8

[M+CH3COO]-

588.19065

231.8

[M+Na-2H]-

550.15147

227.7

[M]+

529.17625

227.3

[M]-

529.17735

227.3

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

86518-46-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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