PubChemLite - Schembl6669179 (C28H32ClN3O5)

Structural Information

Molecular Formula

SMILES

COCCOCCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCC(=O)CC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H32ClN3O5/c1-36-14-15-37-13-12-32-19-25(28(35)30-17-20-2-5-22(29)6-3-20)27(34)24-16-21(4-7-26(24)32)18-31-10-8-23(33)9-11-31/h2-7,16,19H,8-15,17-18H2,1H3,(H,30,35)

InChIKey

GOKSFTAICGOUCE-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(2-methoxyethoxy)ethyl]-4-oxo-6-[(4-oxopiperidin-1-yl)methyl]quinoline-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]+	526.21034	226.7
[M+Na]+	548.19228	231.2
[M-H]-	524.19578	232.9
[M+NH4]+	543.23688	230.5
[M+K]+	564.16622	224.6
[M+H-H2O]+	508.20032	213.9
[M+HCOO]-	570.20126	236.7
[M+CH3COO]-	584.21691	247.9
[M+Na-2H]-	546.17773	225.1
[M]+	525.20251	231.3
[M]-	525.20361	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.21034

226.7

[M+Na]+

548.19228

231.2

[M-H]-

524.19578

232.9

[M+NH4]+

543.23688

230.5

[M+K]+

564.16622

224.6

[M+H-H2O]+

508.20032

213.9

[M+HCOO]-

570.20126

236.7

[M+CH3COO]-

584.21691

247.9

[M+Na-2H]-

546.17773

225.1

[M]+

525.20251

231.3

[M]-

525.20361

231.3

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

Schembl6669179

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe