PubChemLite - Delafloxacin (C18H12ClF3N4O4)

Structural Information

Molecular Formula

SMILES

C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O

InChI

InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)

InChIKey

DYDCPNMLZGFQTM-UHFFFAOYSA-N

Compound name

1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-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]+	441.05721	202.1
[M+Na]+	463.03915	213.5
[M-H]-	439.04265	203.0
[M+NH4]+	458.08375	201.9
[M+K]+	479.01309	208.9
[M+H-H2O]+	423.04719	184.4
[M+HCOO]-	485.04813	208.2
[M+CH3COO]-	499.06378	232.6
[M+Na-2H]-	461.02460	198.2
[M]+	440.04938	209.8
[M]-	440.05048	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.05721

202.1

[M+Na]+

463.03915

213.5

[M-H]-

439.04265

203.0

[M+NH4]+

458.08375

201.9

[M+K]+

479.01309

208.9

[M+H-H2O]+

423.04719

184.4

[M+HCOO]-

485.04813

208.2

[M+CH3COO]-

499.06378

232.6

[M+Na-2H]-

461.02460

198.2

[M]+

440.04938

209.8

[M]-

440.05048

209.8

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

Delafloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe