PubChemLite - Chembl321333 (C23H23FN4O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3CCN(CC3)C4=CC=CC=N4)F)C(=O)C(=CN2C5CC5)C(=O)O

InChI

InChI=1S/C23H23FN4O4/c1-32-22-19-15(21(29)16(23(30)31)13-28(19)14-5-6-14)12-17(24)20(22)27-10-8-26(9-11-27)18-4-2-3-7-25-18/h2-4,7,12-14H,5-6,8-11H2,1H3,(H,30,31)

InChIKey

RNYVDUFHLFGSED-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-8-methoxy-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]+	439.17760	215.5
[M+Na]+	461.15954	224.4
[M-H]-	437.16304	220.8
[M+NH4]+	456.20414	214.6
[M+K]+	477.13348	215.9
[M+H-H2O]+	421.16758	202.2
[M+HCOO]-	483.16852	225.7
[M+CH3COO]-	497.18417	220.9
[M+Na-2H]-	459.14499	213.2
[M]+	438.16977	215.3
[M]-	438.17087	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17760

215.5

[M+Na]+

461.15954

224.4

[M-H]-

437.16304

220.8

[M+NH4]+

456.20414

214.6

[M+K]+

477.13348

215.9

[M+H-H2O]+

421.16758

202.2

[M+HCOO]-

483.16852

225.7

[M+CH3COO]-

497.18417

220.9

[M+Na-2H]-

459.14499

213.2

[M]+

438.16977

215.3

[M]-

438.17087

215.3

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

Chembl321333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe