PubChemLite - Prulifloxacin (C21H20FN3O6S)

Structural Information

Molecular Formula

SMILES

CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCN(CC4)CC5=C(OC(=O)O5)C

InChI

InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)

InChIKey

PWNMXPDKBYZCOO-UHFFFAOYSA-N

Compound name

6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-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]+	462.11296	201.8
[M+Na]+	484.09490	210.5
[M-H]-	460.09840	208.6
[M+NH4]+	479.13950	201.2
[M+K]+	500.06884	210.9
[M+H-H2O]+	444.10294	186.9
[M+HCOO]-	506.10388	207.9
[M+CH3COO]-	520.11953	209.6
[M+Na-2H]-	482.08035	198.2
[M]+	461.10513	216.7
[M]-	461.10623	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.11296

201.8

[M+Na]+

484.09490

210.5

[M-H]-

460.09840

208.6

[M+NH4]+

479.13950

201.2

[M+K]+

500.06884

210.9

[M+H-H2O]+

444.10294

186.9

[M+HCOO]-

506.10388

207.9

[M+CH3COO]-

520.11953

209.6

[M+Na-2H]-

482.08035

198.2

[M]+

461.10513

216.7

[M]-

461.10623

216.7

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

Prulifloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe