PubChemLite - Chembl4213271 (C27H31ClFN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2CN(C(=O)O2)CCCCNC3=C4C=CC(=CC4=NC=C3)Cl)C5=CC=CC=C5F

InChI

InChI=1S/C27H31ClFN5O2/c28-20-7-8-22-24(9-11-31-25(22)17-20)30-10-3-4-12-34-19-21(36-27(34)35)18-32-13-15-33(16-14-32)26-6-2-1-5-23(26)29/h1-2,5-9,11,17,21H,3-4,10,12-16,18-19H2,(H,30,31)

InChIKey

XNUQRZXNGDTHOQ-UHFFFAOYSA-N

Compound name

3-[4-[(7-chloroquinolin-4-yl)amino]butyl]-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]+	512.22231	227.1
[M+Na]+	534.20425	231.8
[M-H]-	510.20775	232.7
[M+NH4]+	529.24885	228.9
[M+K]+	550.17819	223.3
[M+H-H2O]+	494.21229	211.6
[M+HCOO]-	556.21323	231.8
[M+CH3COO]-	570.22888	231.3
[M+Na-2H]-	532.18970	222.8
[M]+	511.21448	225.1
[M]-	511.21558	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.22231

227.1

[M+Na]+

534.20425

231.8

[M-H]-

510.20775

232.7

[M+NH4]+

529.24885

228.9

[M+K]+

550.17819

223.3

[M+H-H2O]+

494.21229

211.6

[M+HCOO]-

556.21323

231.8

[M+CH3COO]-

570.22888

231.3

[M+Na-2H]-

532.18970

222.8

[M]+

511.21448

225.1

[M]-

511.21558

225.1

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

Chembl4213271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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