PubChemLite - Finafloxacin (C20H19FN4O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C#N)N4C[C@H]5[C@H](C4)OCCN5)F)C(=O)O

InChI

InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1

InChIKey

FYMHQCNFKNMJAV-HOTGVXAUSA-N

Compound name

7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-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]+	399.14632	198.8
[M+Na]+	421.12826	210.5
[M+NH4]+	416.17286	201.1
[M+K]+	437.10220	204.8
[M-H]-	397.13176	199.6
[M+Na-2H]-	419.11371	199.0
[M]+	398.13849	200.7
[M]-	398.13959	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.14632

198.8

[M+Na]+

421.12826

210.5

[M+NH4]+

416.17286

201.1

[M+K]+

437.10220

204.8

[M-H]-

397.13176

199.6

[M+Na-2H]-

419.11371

199.0

[M]+

398.13849

200.7

[M]-

398.13959

200.7

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

Finafloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe