CID 478678

Chembl431129

Structural Information

Molecular Formula

C₂₀H₂₁N₃O₂

SMILES

CCCCCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)N

InChI

InChI=1S/C20H21N3O2/c1-2-3-4-11-23-13-17(20(21)25)19(24)16-6-5-15(12-18(16)23)14-7-9-22-10-8-14/h5-10,12-13H,2-4,11H2,1H3,(H2,21,25)

InChIKey

LGPLZDSGMSFPNQ-UHFFFAOYSA-N

Compound name

4-oxo-1-pentyl-7-pyridin-4-ylquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 335.1634 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

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]+	336.17068	181.9
[M+Na]+	358.15262	190.1
[M-H]-	334.15612	186.4
[M+NH4]+	353.19722	193.3
[M+K]+	374.12656	183.8
[M+H-H2O]+	318.16066	171.6
[M+HCOO]-	380.16160	201.3
[M+CH3COO]-	394.17725	215.5
[M+Na-2H]-	356.13807	185.3
[M]+	335.16285	183.3
[M]-	335.16395	183.3

Literature stripe

literature stripe

Patent stripe

patents stripe