PubChemLite - Schembl10475309 (C27H25FN4O2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CNC(=O)C2=CN(C3=C(C2=O)C=CC(=C3)C4=CC=NC=C4)C5=CC=C(C=C5)F

InChI

InChI=1S/C27H25FN4O2/c28-21-5-7-22(8-6-21)32-17-24(27(34)30-18-31-14-2-1-3-15-31)26(33)23-9-4-20(16-25(23)32)19-10-12-29-13-11-19/h4-13,16-17H,1-3,14-15,18H2,(H,30,34)

InChIKey

MCEIPIGYJPFTRJ-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-4-oxo-N-(piperidin-1-ylmethyl)-7-pyridin-4-ylquinoline-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]+	457.20345	212.7
[M+Na]+	479.18539	217.7
[M-H]-	455.18889	219.5
[M+NH4]+	474.22999	216.2
[M+K]+	495.15933	208.9
[M+H-H2O]+	439.19343	197.0
[M+HCOO]-	501.19437	225.3
[M+CH3COO]-	515.21002	218.3
[M+Na-2H]-	477.17084	213.8
[M]+	456.19562	207.2
[M]-	456.19672	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.20345

212.7

[M+Na]+

479.18539

217.7

[M-H]-

455.18889

219.5

[M+NH4]+

474.22999

216.2

[M+K]+

495.15933

208.9

[M+H-H2O]+

439.19343

197.0

[M+HCOO]-

501.19437

225.3

[M+CH3COO]-

515.21002

218.3

[M+Na-2H]-

477.17084

213.8

[M]+

456.19562

207.2

[M]-

456.19672

207.2

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

Schembl10475309

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe