PubChemLite - Lirequinil (C26H25ClN2O3)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1CCN(C1)C(=O)C2=C3C4=C(CCN3C(=O)C(=C2)C5=CC=CC=C5)C=CC(=C4)Cl

InChI

InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3/t20-/m0/s1

InChIKey

CBSWRAUYCIIUEI-FQEVSTJZSA-N

Compound name

10-chloro-1-[(3S)-3-ethoxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one

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]+	449.16264	207.9
[M+Na]+	471.14458	224.3
[M+NH4]+	466.18918	216.0
[M+K]+	487.11852	216.1
[M-H]-	447.14808	214.0
[M+Na-2H]-	469.13003	214.5
[M]+	448.15481	212.4
[M]-	448.15591	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.16264

207.9

[M+Na]+

471.14458

224.3

[M+NH4]+

466.18918

216.0

[M+K]+

487.11852

216.1

[M-H]-

447.14808

214.0

[M+Na-2H]-

469.13003

214.5

[M]+

448.15481

212.4

[M]-

448.15591

212.4

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

Lirequinil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe