PubChemLite - 1-cyclopropyl-7-fluoro-9-methyl-8-[3-(methylaminomethyl)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-quinolizine-3-carboxylic acid (C23H28FN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC5(CC4)OCC(O5)CNC

InChI

InChI=1S/C23H28FN3O5/c1-13-19-16(14-3-4-14)9-17(22(29)30)21(28)27(19)11-18(24)20(13)26-7-5-23(6-8-26)31-12-15(32-23)10-25-2/h9,11,14-15,25H,3-8,10,12H2,1-2H3,(H,29,30)

InChIKey

NHYFZBLNNNVKKK-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-8-[3-(methylaminomethyl)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-4-oxoquinolizine-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]+	446.20858	206.1
[M+Na]+	468.19052	214.5
[M-H]-	444.19402	214.9
[M+NH4]+	463.23512	209.5
[M+K]+	484.16446	210.7
[M+H-H2O]+	428.19856	197.0
[M+HCOO]-	490.19950	215.6
[M+CH3COO]-	504.21515	213.4
[M+Na-2H]-	466.17597	203.8
[M]+	445.20075	207.5
[M]-	445.20185	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.20858

206.1

[M+Na]+

468.19052

214.5

[M-H]-

444.19402

214.9

[M+NH4]+

463.23512

209.5

[M+K]+

484.16446

210.7

[M+H-H2O]+

428.19856

197.0

[M+HCOO]-

490.19950

215.6

[M+CH3COO]-

504.21515

213.4

[M+Na-2H]-

466.17597

203.8

[M]+

445.20075

207.5

[M]-

445.20185

207.5

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

1-cyclopropyl-7-fluoro-9-methyl-8-[3-(methylaminomethyl)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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