PubChemLite - Chembl460329 (C26H27FN4O5)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)F)[N+](=O)[O-]

InChI

InChI=1S/C26H27FN4O5/c27-17-4-6-19(7-5-17)30-16-21(26(33)34)25(32)20-14-24(31(35)36)23(15-22(20)30)29-12-8-18(9-13-29)28-10-2-1-3-11-28/h4-7,14-16,18H,1-3,8-13H2,(H,33,34)

InChIKey

PQWOTXFUZNCHGT-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-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]+	495.20381	217.5
[M+Na]+	517.18575	218.6
[M-H]-	493.18925	222.6
[M+NH4]+	512.23035	217.7
[M+K]+	533.15969	207.9
[M+H-H2O]+	477.19379	206.6
[M+HCOO]-	539.19473	224.5
[M+CH3COO]-	553.21038	234.1
[M+Na-2H]-	515.17120	216.7
[M]+	494.19598	207.2
[M]-	494.19708	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.20381

217.5

[M+Na]+

517.18575

218.6

[M-H]-

493.18925

222.6

[M+NH4]+

512.23035

217.7

[M+K]+

533.15969

207.9

[M+H-H2O]+

477.19379

206.6

[M+HCOO]-

539.19473

224.5

[M+CH3COO]-

553.21038

234.1

[M+Na-2H]-

515.17120

216.7

[M]+

494.19598

207.2

[M]-

494.19708

207.2

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

Chembl460329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe