PubChemLite - Deschloro-delafloxacin (C18H13F3N4O4)

Structural Information

Molecular Formula

SMILES

C1C(CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O

InChI

InChI=1S/C18H13F3N4O4/c19-10-1-8-13(3-14(10)24-4-7(26)5-24)25(6-9(15(8)27)18(28)29)17-12(21)2-11(20)16(22)23-17/h1-3,6-7,26H,4-5H2,(H2,22,23)(H,28,29)

InChIKey

JHBINFALINXDNP-UHFFFAOYSA-N

Compound name

1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-(3-hydroxyazetidin-1-yl)-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]+	407.09618	201.0
[M+Na]+	429.07812	210.7
[M-H]-	405.08162	201.8
[M+NH4]+	424.12272	200.8
[M+K]+	445.05206	207.2
[M+H-H2O]+	389.08616	182.2
[M+HCOO]-	451.08710	211.2
[M+CH3COO]-	465.10275	227.9
[M+Na-2H]-	427.06357	197.6
[M]+	406.08835	205.9
[M]-	406.08945	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.09618

201.0

[M+Na]+

429.07812

210.7

[M-H]-

405.08162

201.8

[M+NH4]+

424.12272

200.8

[M+K]+

445.05206

207.2

[M+H-H2O]+

389.08616

182.2

[M+HCOO]-

451.08710

211.2

[M+CH3COO]-

465.10275

227.9

[M+Na-2H]-

427.06357

197.6

[M]+

406.08835

205.9

[M]-

406.08945

205.9

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

Deschloro-delafloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe