PubChemLite - Schembl6702138 (C28H34ClN3O5)

Structural Information

Molecular Formula

SMILES

CCOCCOCCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H34ClN3O5/c1-2-35-15-16-37-14-11-32-20-25(28(34)30-18-21-3-6-23(29)7-4-21)27(33)24-17-22(5-8-26(24)32)19-31-9-12-36-13-10-31/h3-8,17,20H,2,9-16,18-19H2,1H3,(H,30,34)

InChIKey

KGZWLIJXROQLIC-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(2-ethoxyethoxy)ethyl]-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]+	528.22598	229.0
[M+Na]+	550.20792	232.6
[M-H]-	526.21142	235.5
[M+NH4]+	545.25252	231.3
[M+K]+	566.18186	227.4
[M+H-H2O]+	510.21596	215.8
[M+HCOO]-	572.21690	237.9
[M+CH3COO]-	586.23255	247.4
[M+Na-2H]-	548.19337	228.4
[M]+	527.21815	234.4
[M]-	527.21925	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.22598

229.0

[M+Na]+

550.20792

232.6

[M-H]-

526.21142

235.5

[M+NH4]+

545.25252

231.3

[M+K]+

566.18186

227.4

[M+H-H2O]+

510.21596

215.8

[M+HCOO]-

572.21690

237.9

[M+CH3COO]-

586.23255

247.4

[M+Na-2H]-

548.19337

228.4

[M]+

527.21815

234.4

[M]-

527.21925

234.4

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

Schembl6702138

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe