PubChemLite - Chembl188377 (C31H34N6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C5=CC=CC=N5)N)C(=O)O)CC6=CC=CC=C6

InChI

InChI=1S/C31H34N6O3/c32-26-18-24-27(19-28(26)35-14-16-36(17-15-35)29-8-4-5-11-33-29)37(21-25(30(24)38)31(39)40)23-9-12-34(13-10-23)20-22-6-2-1-3-7-22/h1-8,11,18-19,21,23H,9-10,12-17,20,32H2,(H,39,40)

InChIKey

PVLFUNJTOWCOOK-UHFFFAOYSA-N

Compound name

6-amino-1-(1-benzylpiperidin-4-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

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]+	539.27648	234.2
[M+Na]+	561.25842	236.2
[M-H]-	537.26192	240.1
[M+NH4]+	556.30302	230.0
[M+K]+	577.23236	226.7
[M+H-H2O]+	521.26646	217.1
[M+HCOO]-	583.26740	238.4
[M+CH3COO]-	597.28305	235.7
[M+Na-2H]-	559.24387	231.2
[M]+	538.26865	224.7
[M]-	538.26975	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.27648

234.2

[M+Na]+

561.25842

236.2

[M-H]-

537.26192

240.1

[M+NH4]+

556.30302

230.0

[M+K]+

577.23236

226.7

[M+H-H2O]+

521.26646

217.1

[M+HCOO]-

583.26740

238.4

[M+CH3COO]-

597.28305

235.7

[M+Na-2H]-

559.24387

231.2

[M]+

538.26865

224.7

[M]-

538.26975

224.7

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

Chembl188377

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe