PubChemLite - 1-ethyl-6-fluoro-7-[4-[(8-hydroxy-2-quinolyl)methyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid (C26H25FN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC4=NC5=C(C=CC=C5O)C=C4)F)C(=O)O

InChI

InChI=1S/C26H25FN4O4/c1-2-30-15-19(26(34)35)25(33)18-12-20(27)22(13-21(18)30)31-10-8-29(9-11-31)14-17-7-6-16-4-3-5-23(32)24(16)28-17/h3-7,12-13,15,32H,2,8-11,14H2,1H3,(H,34,35)

InChIKey

GMAYMNBSNMNYSN-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(8-hydroxyquinolin-2-yl)methyl]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]+	477.19325	219.9
[M+Na]+	499.17519	228.1
[M-H]-	475.17869	222.2
[M+NH4]+	494.21979	222.1
[M+K]+	515.14913	219.5
[M+H-H2O]+	459.18323	205.4
[M+HCOO]-	521.18417	227.3
[M+CH3COO]-	535.19982	224.9
[M+Na-2H]-	497.16064	219.5
[M]+	476.18542	218.5
[M]-	476.18652	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.19325

219.9

[M+Na]+

499.17519

228.1

[M-H]-

475.17869

222.2

[M+NH4]+

494.21979

222.1

[M+K]+

515.14913

219.5

[M+H-H2O]+

459.18323

205.4

[M+HCOO]-

521.18417

227.3

[M+CH3COO]-

535.19982

224.9

[M+Na-2H]-

497.16064

219.5

[M]+

476.18542

218.5

[M]-

476.18652

218.5

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

1-ethyl-6-fluoro-7-[4-[(8-hydroxy-2-quinolyl)methyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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