PubChemLite - Avarofloxacin (C21H23F2N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3CCC/C(=C(/CN)\F)/C3)F)C(=O)C(=CN2C4CC4)C(=O)O

InChI

InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)/b16-11+

InChIKey

VMKVDAAFMQKZJS-LFIBNONCSA-N

Compound name

7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-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]+	420.17293	197.9
[M+Na]+	442.15487	206.2
[M-H]-	418.15837	201.6
[M+NH4]+	437.19947	200.7
[M+K]+	458.12881	198.4
[M+H-H2O]+	402.16291	187.1
[M+HCOO]-	464.16385	209.0
[M+CH3COO]-	478.17950	230.7
[M+Na-2H]-	440.14032	193.7
[M]+	419.16510	195.8
[M]-	419.16620	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.17293

197.9

[M+Na]+

442.15487

206.2

[M-H]-

418.15837

201.6

[M+NH4]+

437.19947

200.7

[M+K]+

458.12881

198.4

[M+H-H2O]+

402.16291

187.1

[M+HCOO]-

464.16385

209.0

[M+CH3COO]-

478.17950

230.7

[M+Na-2H]-

440.14032

193.7

[M]+

419.16510

195.8

[M]-

419.16620

195.8

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

Avarofloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe