PubChemLite - Chembl1096476 (C28H30FN5O)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)C=CC=N2)N3CCN(CC3)C4CCN(CC4)C5=C6C(=C(C=C5)F)C=CC=N6

InChI

InChI=1S/C28H30FN5O/c1-35-22-18-20-4-2-10-30-27(20)26(19-22)34-16-14-32(15-17-34)21-8-12-33(13-9-21)25-7-6-24(29)23-5-3-11-31-28(23)25/h2-7,10-11,18-19,21H,8-9,12-17H2,1H3

InChIKey

XPHZCOLHJWNPNX-UHFFFAOYSA-N

Compound name

5-fluoro-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline

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]+	472.25072	222.1
[M+Na]+	494.23266	239.2
[M+NH4]+	489.27726	228.9
[M+K]+	510.20660	228.3
[M-H]-	470.23616	228.6
[M+Na-2H]-	492.21811	230.4
[M]+	471.24289	226.5
[M]-	471.24399	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.25072

222.1

[M+Na]+

494.23266

239.2

[M+NH4]+

489.27726

228.9

[M+K]+

510.20660

228.3

[M-H]-

470.23616

228.6

[M+Na-2H]-

492.21811

230.4

[M]+

471.24289

226.5

[M]-

471.24399

226.5

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

Chembl1096476

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe