PubChemLite - 1-(4-amino-2-fluorophenyl)-6-fluoro-1,4-dihydro-7-(4-(2-(4-methoxyphenyl)-2-oxoethyl)-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid (C29H26F2N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)CN2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=C(C=C(C=C5)N)F)F

InChI

InChI=1S/C29H26F2N4O5/c1-40-19-5-2-17(3-6-19)27(36)16-33-8-10-34(11-9-33)26-14-25-20(13-23(26)31)28(37)21(29(38)39)15-35(25)24-7-4-18(32)12-22(24)30/h2-7,12-15H,8-11,16,32H2,1H3,(H,38,39)

InChIKey

SGEXKBUPUPMDHN-UHFFFAOYSA-N

Compound name

1-(4-amino-2-fluorophenyl)-6-fluoro-7-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-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]+	549.19441	234.7
[M+Na]+	571.17635	240.7
[M-H]-	547.17985	239.7
[M+NH4]+	566.22095	233.8
[M+K]+	587.15029	233.5
[M+H-H2O]+	531.18439	218.8
[M+HCOO]-	593.18533	242.8
[M+CH3COO]-	607.20098	255.0
[M+Na-2H]-	569.16180	229.5
[M]+	548.18658	231.1
[M]-	548.18768	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.19441

234.7

[M+Na]+

571.17635

240.7

[M-H]-

547.17985

239.7

[M+NH4]+

566.22095

233.8

[M+K]+

587.15029

233.5

[M+H-H2O]+

531.18439

218.8

[M+HCOO]-

593.18533

242.8

[M+CH3COO]-

607.20098

255.0

[M+Na-2H]-

569.16180

229.5

[M]+

548.18658

231.1

[M]-

548.18768

231.1

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

1-(4-amino-2-fluorophenyl)-6-fluoro-1,4-dihydro-7-(4-(2-(4-methoxyphenyl)-2-oxoethyl)-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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