PubChemLite - Schembl6698813 (C31H32ClN3O4)

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)CCCO

InChI

InChI=1S/C31H32ClN3O4/c32-25-9-6-23(7-10-25)19-33-31(38)28-21-35(26-5-1-3-22(17-26)4-2-14-36)29-11-8-24(18-27(29)30(28)37)20-34-12-15-39-16-13-34/h1,3,5-11,17-18,21,36H,2,4,12-16,19-20H2,(H,33,38)

InChIKey

SSXOYCMWSHCZOU-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxypropyl)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]+	546.21538	234.8
[M+Na]+	568.19732	238.8
[M-H]-	544.20082	243.1
[M+NH4]+	563.24192	235.2
[M+K]+	584.17126	231.6
[M+H-H2O]+	528.20536	220.6
[M+HCOO]-	590.20630	241.9
[M+CH3COO]-	604.22195	239.1
[M+Na-2H]-	566.18277	233.5
[M]+	545.20755	235.8
[M]-	545.20865	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.21538

234.8

[M+Na]+

568.19732

238.8

[M-H]-

544.20082

243.1

[M+NH4]+

563.24192

235.2

[M+K]+

584.17126

231.6

[M+H-H2O]+

528.20536

220.6

[M+HCOO]-

590.20630

241.9

[M+CH3COO]-

604.22195

239.1

[M+Na-2H]-

566.18277

233.5

[M]+

545.20755

235.8

[M]-

545.20865

235.8

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

Schembl6698813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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