PubChemLite - 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[3-(2-pyridyl)pyrrolidin-1-yl]quinolizine-3-carboxylic acid (C23H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)C5=CC=CC=N5

InChI

InChI=1S/C23H22FN3O3/c1-13-20-16(14-5-6-14)10-17(23(29)30)22(28)27(20)12-18(24)21(13)26-9-7-15(11-26)19-4-2-3-8-25-19/h2-4,8,10,12,14-15H,5-7,9,11H2,1H3,(H,29,30)

InChIKey

HINKRPOWVCYAFN-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-pyridin-2-ylpyrrolidin-1-yl)quinolizine-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]+	408.17180	200.4
[M+Na]+	430.15374	210.7
[M-H]-	406.15724	208.2
[M+NH4]+	425.19834	204.5
[M+K]+	446.12768	201.9
[M+H-H2O]+	390.16178	189.6
[M+HCOO]-	452.16272	214.3
[M+CH3COO]-	466.17837	208.3
[M+Na-2H]-	428.13919	196.8
[M]+	407.16397	201.1
[M]-	407.16507	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.17180

200.4

[M+Na]+

430.15374

210.7

[M-H]-

406.15724

208.2

[M+NH4]+

425.19834

204.5

[M+K]+

446.12768

201.9

[M+H-H2O]+

390.16178

189.6

[M+HCOO]-

452.16272

214.3

[M+CH3COO]-

466.17837

208.3

[M+Na-2H]-

428.13919

196.8

[M]+

407.16397

201.1

[M]-

407.16507

201.1

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-4-oxo-8-[3-(2-pyridyl)pyrrolidin-1-yl]quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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