PubChemLite - Chembl4208336 (C29H35ClFN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2CN(C(=O)O2)CCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl)C5=CC=CC=C5F

InChI

InChI=1S/C29H35ClFN5O2/c30-22-9-10-24-26(11-13-33-27(24)19-22)32-12-5-1-2-6-14-36-21-23(38-29(36)37)20-34-15-17-35(18-16-34)28-8-4-3-7-25(28)31/h3-4,7-11,13,19,23H,1-2,5-6,12,14-18,20-21H2,(H,32,33)

InChIKey

AZUHYRUBTXLSPU-UHFFFAOYSA-N

Compound name

3-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one

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]+	540.25362	235.2
[M+Na]+	562.23556	238.9
[M-H]-	538.23906	240.4
[M+NH4]+	557.28016	235.8
[M+K]+	578.20950	230.1
[M+H-H2O]+	522.24360	219.3
[M+HCOO]-	584.24454	239.2
[M+CH3COO]-	598.26019	238.5
[M+Na-2H]-	560.22101	229.9
[M]+	539.24579	233.7
[M]-	539.24689	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.25362

235.2

[M+Na]+

562.23556

238.9

[M-H]-

538.23906

240.4

[M+NH4]+

557.28016

235.8

[M+K]+

578.20950

230.1

[M+H-H2O]+

522.24360

219.3

[M+HCOO]-

584.24454

239.2

[M+CH3COO]-

598.26019

238.5

[M+Na-2H]-

560.22101

229.9

[M]+

539.24579

233.7

[M]-

539.24689

233.7

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

Chembl4208336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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