PubChemLite - Schembl6702809 (C31H30ClN3O3)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)C=C(C=C2)N3C=C(C(=O)C4=C3C=CC(=C4)CN5CCOCC5)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H30ClN3O3/c32-25-8-4-21(5-9-25)18-33-31(37)28-20-35(26-10-7-23-2-1-3-24(23)17-26)29-11-6-22(16-27(29)30(28)36)19-34-12-14-38-15-13-34/h4-11,16-17,20H,1-3,12-15,18-19H2,(H,33,37)

InChIKey

QSFHIFBIKHHBMR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)-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]+	528.20488	229.3
[M+Na]+	550.18682	234.1
[M-H]-	526.19032	239.9
[M+NH4]+	545.23142	233.7
[M+K]+	566.16076	226.5
[M+H-H2O]+	510.19486	216.0
[M+HCOO]-	572.19580	236.7
[M+CH3COO]-	586.21145	234.7
[M+Na-2H]-	548.17227	226.4
[M]+	527.19705	228.8
[M]-	527.19815	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.20488

229.3

[M+Na]+

550.18682

234.1

[M-H]-

526.19032

239.9

[M+NH4]+

545.23142

233.7

[M+K]+

566.16076

226.5

[M+H-H2O]+

510.19486

216.0

[M+HCOO]-

572.19580

236.7

[M+CH3COO]-

586.21145

234.7

[M+Na-2H]-

548.17227

226.4

[M]+

527.19705

228.8

[M]-

527.19815

228.8

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

Schembl6702809

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe