PubChemLite - Schembl4761508 (C24H24FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3CCNC(C3)C4=CC=CC=C4)F)C(=O)C(=CN2C5CC5)C(=O)O

InChI

InChI=1S/C24H24FN3O4/c1-32-23-20-16(22(29)17(24(30)31)12-28(20)15-7-8-15)11-18(25)21(23)27-10-9-26-19(13-27)14-5-3-2-4-6-14/h2-6,11-12,15,19,26H,7-10,13H2,1H3,(H,30,31)

InChIKey

SWQSKITXHZKVPT-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpiperazin-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]+	438.18236	209.1
[M+Na]+	460.16430	217.3
[M-H]-	436.16780	214.5
[M+NH4]+	455.20890	209.1
[M+K]+	476.13824	208.7
[M+H-H2O]+	420.17234	197.0
[M+HCOO]-	482.17328	219.1
[M+CH3COO]-	496.18893	214.8
[M+Na-2H]-	458.14975	206.7
[M]+	437.17453	207.5
[M]-	437.17563	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.18236

209.1

[M+Na]+

460.16430

217.3

[M-H]-

436.16780

214.5

[M+NH4]+

455.20890

209.1

[M+K]+

476.13824

208.7

[M+H-H2O]+

420.17234

197.0

[M+HCOO]-

482.17328

219.1

[M+CH3COO]-

496.18893

214.8

[M+Na-2H]-

458.14975

206.7

[M]+

437.17453

207.5

[M]-

437.17563

207.5

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

Schembl4761508

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe