PubChemLite - Schembl6700605 (C30H30FN3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)F)C5=CC=CC(=C5)CCO

InChI

InChI=1S/C30H30FN3O4/c31-24-7-4-22(5-8-24)18-32-30(37)27-20-34(25-3-1-2-21(16-25)10-13-35)28-9-6-23(17-26(28)29(27)36)19-33-11-14-38-15-12-33/h1-9,16-17,20,35H,10-15,18-19H2,(H,32,37)

InChIKey

LSENSEYTOLUVPE-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-1-[3-(2-hydroxyethyl)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]+	516.22933	228.5
[M+Na]+	538.21127	232.3
[M-H]-	514.21477	235.9
[M+NH4]+	533.25587	229.1
[M+K]+	554.18521	225.7
[M+H-H2O]+	498.21931	213.2
[M+HCOO]-	560.22025	239.4
[M+CH3COO]-	574.23590	233.0
[M+Na-2H]-	536.19672	227.4
[M]+	515.22150	225.5
[M]-	515.22260	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.22933

228.5

[M+Na]+

538.21127

232.3

[M-H]-

514.21477

235.9

[M+NH4]+

533.25587

229.1

[M+K]+

554.18521

225.7

[M+H-H2O]+

498.21931

213.2

[M+HCOO]-

560.22025

239.4

[M+CH3COO]-

574.23590

233.0

[M+Na-2H]-

536.19672

227.4

[M]+

515.22150

225.5

[M]-

515.22260

225.5

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

Schembl6700605

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe