PubChemLite - Schembl6699393 (C32H34ClN3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C5=CC=CC(=C5)CCCCO

InChI

InChI=1S/C32H34ClN3O4/c33-26-10-7-24(8-11-26)20-34-32(39)29-22-36(27-6-3-5-23(18-27)4-1-2-15-37)30-12-9-25(19-28(30)31(29)38)21-35-13-16-40-17-14-35/h3,5-12,18-19,22,37H,1-2,4,13-17,20-21H2,(H,34,39)

InChIKey

ZALLPCNULVCPCR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-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]+	560.23103	238.9
[M+Na]+	582.21297	242.4
[M-H]-	558.21647	247.0
[M+NH4]+	577.25757	238.7
[M+K]+	598.18691	235.1
[M+H-H2O]+	542.22101	224.5
[M+HCOO]-	604.22195	245.7
[M+CH3COO]-	618.23760	242.8
[M+Na-2H]-	580.19842	237.1
[M]+	559.22320	240.2
[M]-	559.22430	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.23103

238.9

[M+Na]+

582.21297

242.4

[M-H]-

558.21647

247.0

[M+NH4]+

577.25757

238.7

[M+K]+

598.18691

235.1

[M+H-H2O]+

542.22101

224.5

[M+HCOO]-

604.22195

245.7

[M+CH3COO]-

618.23760

242.8

[M+Na-2H]-

580.19842

237.1

[M]+

559.22320

240.2

[M]-

559.22430

240.2

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

Schembl6699393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe