PubChemLite - Delafloxacin impurity 21 (C18H12F4N4O4)

Structural Information

Molecular Formula

SMILES

C1C(CN1C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O

InChI

InChI=1S/C18H12F4N4O4/c19-9-1-7-13(12(22)14(9)25-3-6(27)4-25)26(5-8(15(7)28)18(29)30)17-11(21)2-10(20)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)

InChIKey

IENGKZDYQLUPNH-UHFFFAOYSA-N

Compound name

1-(6-amino-3,5-difluoro-2-pyridinyl)-6,8-difluoro-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]+	425.08675	206.1
[M+Na]+	447.06869	216.6
[M-H]-	423.07219	205.9
[M+NH4]+	442.11329	205.4
[M+K]+	463.04263	212.7
[M+H-H2O]+	407.07673	186.6
[M+HCOO]-	469.07767	215.1
[M+CH3COO]-	483.09332	231.8
[M+Na-2H]-	445.05414	201.2
[M]+	424.07892	210.3
[M]-	424.08002	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.08675

206.1

[M+Na]+

447.06869

216.6

[M-H]-

423.07219

205.9

[M+NH4]+

442.11329

205.4

[M+K]+

463.04263

212.7

[M+H-H2O]+

407.07673

186.6

[M+HCOO]-

469.07767

215.1

[M+CH3COO]-

483.09332

231.8

[M+Na-2H]-

445.05414

201.2

[M]+

424.07892

210.3

[M]-

424.08002

210.3

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

Delafloxacin impurity 21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe