PubChemLite - Schembl6697662 (C28H33ClN4O3)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H33ClN4O3/c1-31-10-8-23(9-11-31)33-19-25(28(35)30-17-20-2-5-22(29)6-3-20)27(34)24-16-21(4-7-26(24)33)18-32-12-14-36-15-13-32/h2-7,16,19,23H,8-15,17-18H2,1H3,(H,30,35)

InChIKey

UPODBBHUZWSQPL-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-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]+	509.23140	227.0
[M+Na]+	531.21334	230.2
[M-H]-	507.21684	234.5
[M+NH4]+	526.25794	228.1
[M+K]+	547.18728	223.3
[M+H-H2O]+	491.22138	212.2
[M+HCOO]-	553.22232	230.9
[M+CH3COO]-	567.23797	231.0
[M+Na-2H]-	529.19879	224.3
[M]+	508.22357	223.6
[M]-	508.22467	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.23140

227.0

[M+Na]+

531.21334

230.2

[M-H]-

507.21684

234.5

[M+NH4]+

526.25794

228.1

[M+K]+

547.18728

223.3

[M+H-H2O]+

491.22138

212.2

[M+HCOO]-

553.22232

230.9

[M+CH3COO]-

567.23797

231.0

[M+Na-2H]-

529.19879

224.3

[M]+

508.22357

223.6

[M]-

508.22467

223.6

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

Schembl6697662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe