PubChemLite - N-acetyl gemifloxacin (C19H20FN5O5)

Structural Information

Molecular Formula

SMILES

CC(=O)NC\1CN(C/C1=N\OC)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F

InChI

InChI=1S/C19H20FN5O5/c1-9(26)21-14-7-24(8-15(14)23-30-2)18-13(20)5-11-16(27)12(19(28)29)6-25(10-3-4-10)17(11)22-18/h5-6,10,14H,3-4,7-8H2,1-2H3,(H,21,26)(H,28,29)/b23-15+

InChIKey

ZLRGFKRHAFQIIT-HZHRSRAPSA-N

Compound name

7-[(4E)-3-acetamido-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-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]+	418.15212	199.4
[M+Na]+	440.13406	208.9
[M-H]-	416.13756	205.9
[M+NH4]+	435.17866	203.4
[M+K]+	456.10800	201.9
[M+H-H2O]+	400.14210	190.0
[M+HCOO]-	462.14304	216.3
[M+CH3COO]-	476.15869	233.0
[M+Na-2H]-	438.11951	197.2
[M]+	417.14429	202.9
[M]-	417.14539	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.15212

199.4

[M+Na]+

440.13406

208.9

[M-H]-

416.13756

205.9

[M+NH4]+

435.17866

203.4

[M+K]+

456.10800

201.9

[M+H-H2O]+

400.14210

190.0

[M+HCOO]-

462.14304

216.3

[M+CH3COO]-

476.15869

233.0

[M+Na-2H]-

438.11951

197.2

[M]+

417.14429

202.9

[M]-

417.14539

202.9

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

N-acetyl gemifloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe