PubChemLite - 1-cyclopropyl-6-fluoro-7-[4-[2-(2-furyl)-2-oxo-ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid (C23H22FN3O5)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC(=O)C5=CC=CO5)F)C(=O)O

InChI

InChI=1S/C23H22FN3O5/c24-17-10-15-18(27(14-3-4-14)12-16(22(15)29)23(30)31)11-19(17)26-7-5-25(6-8-26)13-20(28)21-2-1-9-32-21/h1-2,9-12,14H,3-8,13H2,(H,30,31)

InChIKey

MRFYLPYBJGWQNO-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[2-(furan-2-yl)-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]+	440.16164	204.5
[M+Na]+	462.14358	213.6
[M-H]-	438.14708	212.7
[M+NH4]+	457.18818	205.4
[M+K]+	478.11752	207.2
[M+H-H2O]+	422.15162	193.7
[M+HCOO]-	484.15256	216.8
[M+CH3COO]-	498.16821	211.8
[M+Na-2H]-	460.12903	201.3
[M]+	439.15381	207.0
[M]-	439.15491	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.16164

204.5

[M+Na]+

462.14358

213.6

[M-H]-

438.14708

212.7

[M+NH4]+

457.18818

205.4

[M+K]+

478.11752

207.2

[M+H-H2O]+

422.15162

193.7

[M+HCOO]-

484.15256

216.8

[M+CH3COO]-

498.16821

211.8

[M+Na-2H]-

460.12903

201.3

[M]+

439.15381

207.0

[M]-

439.15491

207.0

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

1-cyclopropyl-6-fluoro-7-[4-[2-(2-furyl)-2-oxo-ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe