PubChemLite - Antofloxacin (C18H21FN4O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=C(C(=C2N4CCN(CC4)C)F)N)C(=O)O

InChI

InChI=1S/C18H21FN4O4/c1-9-8-27-17-14-11(16(24)10(18(25)26)7-23(9)14)13(20)12(19)15(17)22-5-3-21(2)4-6-22/h7,9H,3-6,8,20H2,1-2H3,(H,25,26)/t9-/m0/s1

InChIKey

MHFCVNDHFSOKMK-VIFPVBQESA-N

Compound name

(2S)-8-amino-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-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]+	377.16198	194.0
[M+Na]+	399.14392	202.1
[M-H]-	375.14742	195.3
[M+NH4]+	394.18852	201.8
[M+K]+	415.11786	197.8
[M+H-H2O]+	359.15196	182.8
[M+HCOO]-	421.15290	201.6
[M+CH3COO]-	435.16855	201.2
[M+Na-2H]-	397.12937	193.3
[M]+	376.15415	191.2
[M]-	376.15525	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.16198

194.0

[M+Na]+

399.14392

202.1

[M-H]-

375.14742

195.3

[M+NH4]+

394.18852

201.8

[M+K]+

415.11786

197.8

[M+H-H2O]+

359.15196

182.8

[M+HCOO]-

421.15290

201.6

[M+CH3COO]-

435.16855

201.2

[M+Na-2H]-

397.12937

193.3

[M]+

376.15415

191.2

[M]-

376.15525

191.2

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

Antofloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe