PubChemLite - Schembl6698107 (C33H36ClN3O4)

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)CCCCCO

InChI

InChI=1S/C33H36ClN3O4/c34-27-11-8-25(9-12-27)21-35-33(40)30-23-37(28-7-4-6-24(19-28)5-2-1-3-16-38)31-13-10-26(20-29(31)32(30)39)22-36-14-17-41-18-15-36/h4,6-13,19-20,23,38H,1-3,5,14-18,21-22H2,(H,35,40)

InChIKey

AMTGQNSJFFTIFA-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(5-hydroxypentyl)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]+	574.24672	243.0
[M+Na]+	596.22866	246.0
[M-H]-	572.23216	250.9
[M+NH4]+	591.27326	242.2
[M+K]+	612.20260	238.5
[M+H-H2O]+	556.23670	228.4
[M+HCOO]-	618.23764	249.4
[M+CH3COO]-	632.25329	246.4
[M+Na-2H]-	594.21411	240.7
[M]+	573.23889	244.5
[M]-	573.23999	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.24672

243.0

[M+Na]+

596.22866

246.0

[M-H]-

572.23216

250.9

[M+NH4]+

591.27326

242.2

[M+K]+

612.20260

238.5

[M+H-H2O]+

556.23670

228.4

[M+HCOO]-

618.23764

249.4

[M+CH3COO]-

632.25329

246.4

[M+Na-2H]-

594.21411

240.7

[M]+

573.23889

244.5

[M]-

573.23999

244.5

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

Schembl6698107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe