PubChemLite - Schembl6671050 (C27H31ClN4O3)

Structural Information

Molecular Formula

SMILES

C1CNCCC1N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H31ClN4O3/c28-21-4-1-19(2-5-21)16-30-27(34)24-18-32(22-7-9-29-10-8-22)25-6-3-20(15-23(25)26(24)33)17-31-11-13-35-14-12-31/h1-6,15,18,22,29H,7-14,16-17H2,(H,30,34)

InChIKey

DAHORVWMVCRZQX-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-piperidin-4-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	220.4
[M+Na]+	517.19769	222.7
[M-H]-	493.20119	226.5
[M+NH4]+	512.24229	221.2
[M+K]+	533.17163	215.3
[M+H-H2O]+	477.20573	206.2
[M+HCOO]-	539.20667	223.3
[M+CH3COO]-	553.22232	224.0
[M+Na-2H]-	515.18314	218.8
[M]+	494.20792	214.7
[M]-	494.20902	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.21575

220.4

[M+Na]+

517.19769

222.7

[M-H]-

493.20119

226.5

[M+NH4]+

512.24229

221.2

[M+K]+

533.17163

215.3

[M+H-H2O]+

477.20573

206.2

[M+HCOO]-

539.20667

223.3

[M+CH3COO]-

553.22232

224.0

[M+Na-2H]-

515.18314

218.8

[M]+

494.20792

214.7

[M]-

494.20902

214.7

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

Schembl6671050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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