PubChemLite - Schembl6670040 (C27H31ClN4O3)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H31ClN4O3/c28-22-7-4-20(5-8-22)17-29-27(34)24-19-32(31-10-2-1-3-11-31)25-9-6-21(16-23(25)26(24)33)18-30-12-14-35-15-13-30/h4-9,16,19H,1-3,10-15,17-18H2,(H,29,34)

InChIKey

PIZWHMIXUPVNFT-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-piperidin-1-ylquinoline-3-carboxamide

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]+	495.21575	221.3
[M+Na]+	517.19769	223.9
[M-H]-	493.20119	228.6
[M+NH4]+	512.24229	222.6
[M+K]+	533.17163	217.2
[M+H-H2O]+	477.20573	206.4
[M+HCOO]-	539.20667	225.5
[M+CH3COO]-	553.22232	225.4
[M+Na-2H]-	515.18314	219.8
[M]+	494.20792	217.1
[M]-	494.20902	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.21575

221.3

[M+Na]+

517.19769

223.9

[M-H]-

493.20119

228.6

[M+NH4]+

512.24229

222.6

[M+K]+

533.17163

217.2

[M+H-H2O]+

477.20573

206.4

[M+HCOO]-

539.20667

225.5

[M+CH3COO]-

553.22232

225.4

[M+Na-2H]-

515.18314

219.8

[M]+

494.20792

217.1

[M]-

494.20902

217.1

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

Schembl6670040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe