PubChemLite - 1-benzyl-6-fluoro-7-(2,5-dioxo-3,6-dimethyl-piperazin-1-yl) 1,4-dihydro-4-oxo-quinoline-3-carboxylic acid (C23H20FN3O5)

Structural Information

Molecular Formula

SMILES

CC1C(=O)N(C(C(=O)N1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC4=CC=CC=C4)F

InChI

InChI=1S/C23H20FN3O5/c1-12-22(30)27(13(2)21(29)25-12)19-9-18-15(8-17(19)24)20(28)16(23(31)32)11-26(18)10-14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H,25,29)(H,31,32)

InChIKey

VEZZBFWVDQCFEE-UHFFFAOYSA-N

Compound name

1-benzyl-7-(2,5-dimethyl-3,6-dioxopiperazin-1-yl)-6-fluoro-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]+	438.14598	206.2
[M+Na]+	460.12792	215.3
[M-H]-	436.13142	209.6
[M+NH4]+	455.17252	211.0
[M+K]+	476.10186	208.0
[M+H-H2O]+	420.13596	194.0
[M+HCOO]-	482.13690	216.0
[M+CH3COO]-	496.15255	230.5
[M+Na-2H]-	458.11337	203.1
[M]+	437.13815	204.2
[M]-	437.13925	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.14598

206.2

[M+Na]+

460.12792

215.3

[M-H]-

436.13142

209.6

[M+NH4]+

455.17252

211.0

[M+K]+

476.10186

208.0

[M+H-H2O]+

420.13596

194.0

[M+HCOO]-

482.13690

216.0

[M+CH3COO]-

496.15255

230.5

[M+Na-2H]-

458.11337

203.1

[M]+

437.13815

204.2

[M]-

437.13925

204.2

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

1-benzyl-6-fluoro-7-(2,5-dioxo-3,6-dimethyl-piperazin-1-yl) 1,4-dihydro-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe