PubChemLite - Chembl4205438 (C25H27ClFN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2CN(C(=O)O2)CCNC3=C4C=CC(=CC4=NC=C3)Cl)C5=CC=C(C=C5)F

InChI

InChI=1S/C25H27ClFN5O2/c26-18-1-6-22-23(7-8-28-24(22)15-18)29-9-10-32-17-21(34-25(32)33)16-30-11-13-31(14-12-30)20-4-2-19(27)3-5-20/h1-8,15,21H,9-14,16-17H2,(H,28,29)

InChIKey

UXZVVGVWYUFNQW-UHFFFAOYSA-N

Compound name

3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(4-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]+	484.19100	218.9
[M+Na]+	506.17294	224.6
[M-H]-	482.17644	225.0
[M+NH4]+	501.21754	221.9
[M+K]+	522.14688	216.5
[M+H-H2O]+	466.18098	203.8
[M+HCOO]-	528.18192	224.4
[M+CH3COO]-	542.19757	224.0
[M+Na-2H]-	504.15839	215.6
[M]+	483.18317	216.3
[M]-	483.18427	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.19100

218.9

[M+Na]+

506.17294

224.6

[M-H]-

482.17644

225.0

[M+NH4]+

501.21754

221.9

[M+K]+

522.14688

216.5

[M+H-H2O]+

466.18098

203.8

[M+HCOO]-

528.18192

224.4

[M+CH3COO]-

542.19757

224.0

[M+Na-2H]-

504.15839

215.6

[M]+

483.18317

216.3

[M]-

483.18427

216.3

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

Chembl4205438

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe