PubChemLite - Schembl6696192 (C32H32ClN3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H32ClN3O6/c33-26-9-6-23(7-10-26)19-34-31(38)28-21-36(22-41-16-17-42-32(39)25-4-2-1-3-5-25)29-11-8-24(18-27(29)30(28)37)20-35-12-14-40-15-13-35/h1-11,18,21H,12-17,19-20,22H2,(H,34,38)

InChIKey

QFWGOEAHIDVOAN-UHFFFAOYSA-N

Compound name

2-[[3-[(4-chlorophenyl)methylcarbamoyl]-6-(morpholin-4-ylmethyl)-4-oxoquinolin-1-yl]methoxy]ethyl benzoate

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]+	590.20522	240.5
[M+Na]+	612.18716	242.8
[M-H]-	588.19066	249.7
[M+NH4]+	607.23176	239.0
[M+K]+	628.16110	238.1
[M+H-H2O]+	572.19520	225.6
[M+HCOO]-	634.19614	248.2
[M+CH3COO]-	648.21179	256.9
[M+Na-2H]-	610.17261	239.4
[M]+	589.19739	244.3
[M]-	589.19849	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.20522

240.5

[M+Na]+

612.18716

242.8

[M-H]-

588.19066

249.7

[M+NH4]+

607.23176

239.0

[M+K]+

628.16110

238.1

[M+H-H2O]+

572.19520

225.6

[M+HCOO]-

634.19614

248.2

[M+CH3COO]-

648.21179

256.9

[M+Na-2H]-

610.17261

239.4

[M]+

589.19739

244.3

[M]-

589.19849

244.3

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

Schembl6696192

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe