PubChemLite - Trovafloxacin8 (C20H15F3N4O3)

Structural Information

Molecular Formula

SMILES

C1C2C1(CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N

InChI

InChI=1S/C20H15F3N4O3/c21-10-1-2-15(13(22)3-10)27-7-12(19(29)30)16(28)11-4-14(23)18(25-17(11)27)26-6-9-5-20(9,24)8-26/h1-4,7,9H,5-6,8,24H2,(H,29,30)

InChIKey

LRSRGDFFRBCNPJ-UHFFFAOYSA-N

Compound name

7-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-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]+	417.11690	196.6
[M+Na]+	439.09884	210.1
[M-H]-	415.10234	200.4
[M+NH4]+	434.14344	203.2
[M+K]+	455.07278	200.8
[M+H-H2O]+	399.10688	185.9
[M+HCOO]-	461.10782	209.0
[M+CH3COO]-	475.12347	204.8
[M+Na-2H]-	437.08429	195.3
[M]+	416.10907	196.8
[M]-	416.11017	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.11690

196.6

[M+Na]+

439.09884

210.1

[M-H]-

415.10234

200.4

[M+NH4]+

434.14344

203.2

[M+K]+

455.07278

200.8

[M+H-H2O]+

399.10688

185.9

[M+HCOO]-

461.10782

209.0

[M+CH3COO]-

475.12347

204.8

[M+Na-2H]-

437.08429

195.3

[M]+

416.10907

196.8

[M]-

416.11017

196.8

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

Trovafloxacin8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe