PubChemLite - Lascufloxacin (C21H24F3N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3C[C@@H]([C@@H](C3)F)CNC4CC4)F)C(=O)C(=CN2CCF)C(=O)O

InChI

InChI=1S/C21H24F3N3O4/c1-31-20-17-13(19(28)14(21(29)30)9-26(17)5-4-22)6-15(23)18(20)27-8-11(16(24)10-27)7-25-12-2-3-12/h6,9,11-12,16,25H,2-5,7-8,10H2,1H3,(H,29,30)/t11-,16+/m0/s1

InChIKey

ZFIOCUITTUUVPV-MEDUHNTESA-N

Compound name

7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-(2-fluoroethyl)-8-methoxy-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]+	440.17918	198.3
[M+Na]+	462.16112	208.0
[M-H]-	438.16462	201.9
[M+NH4]+	457.20572	202.8
[M+K]+	478.13506	199.6
[M+H-H2O]+	422.16916	187.6
[M+HCOO]-	484.17010	211.7
[M+CH3COO]-	498.18575	234.3
[M+Na-2H]-	460.14657	193.5
[M]+	439.17135	199.9
[M]-	439.17245	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.17918

198.3

[M+Na]+

462.16112

208.0

[M-H]-

438.16462

201.9

[M+NH4]+

457.20572

202.8

[M+K]+

478.13506

199.6

[M+H-H2O]+

422.16916

187.6

[M+HCOO]-

484.17010

211.7

[M+CH3COO]-

498.18575

234.3

[M+Na-2H]-

460.14657

193.5

[M]+

439.17135

199.9

[M]-

439.17245

199.9

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

Lascufloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe