PubChemLite - Brn 5663295 (C21H22FN3O6)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC4=C(OC(=O)O4)C)F)C(=O)O

InChI

InChI=1S/C21H22FN3O6/c1-3-24-10-14(20(27)28)19(26)13-8-15(22)17(9-16(13)24)25-6-4-23(5-7-25)11-18-12(2)30-21(29)31-18/h8-10H,3-7,11H2,1-2H3,(H,27,28)

InChIKey

PLARREUCIWJWCL-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-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]+	432.15654	202.5
[M+Na]+	454.13848	212.9
[M-H]-	430.14198	209.3
[M+NH4]+	449.18308	207.6
[M+K]+	470.11242	209.5
[M+H-H2O]+	414.14652	191.4
[M+HCOO]-	476.14746	215.0
[M+CH3COO]-	490.16311	228.3
[M+Na-2H]-	452.12393	200.1
[M]+	431.14871	206.8
[M]-	431.14981	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.15654

202.5

[M+Na]+

454.13848

212.9

[M-H]-

430.14198

209.3

[M+NH4]+

449.18308

207.6

[M+K]+

470.11242

209.5

[M+H-H2O]+

414.14652

191.4

[M+HCOO]-

476.14746

215.0

[M+CH3COO]-

490.16311

228.3

[M+Na-2H]-

452.12393

200.1

[M]+

431.14871

206.8

[M]-

431.14981

206.8

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

Brn 5663295

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe