PubChemLite - 8-[(2s,4s)-4-amino-2-methyl-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid (C19H22FN3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H](CN1C2=C(C3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4CC4)C)N

InChI

InChI=1S/C19H22FN3O3/c1-9-5-12(21)7-22(9)17-10(2)16-13(11-3-4-11)6-14(19(25)26)18(24)23(16)8-15(17)20/h6,8-9,11-12H,3-5,7,21H2,1-2H3,(H,25,26)/t9-,12-/m0/s1

InChIKey

JJKOQKOYPJVYBX-CABZTGNLSA-N

Compound name

8-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-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]+	360.17180	184.3
[M+Na]+	382.15374	195.4
[M-H]-	358.15724	190.7
[M+NH4]+	377.19834	192.1
[M+K]+	398.12768	187.4
[M+H-H2O]+	342.16178	176.1
[M+HCOO]-	404.16272	199.8
[M+CH3COO]-	418.17837	221.2
[M+Na-2H]-	380.13919	180.4
[M]+	359.16397	185.1
[M]-	359.16507	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.17180

184.3

[M+Na]+

382.15374

195.4

[M-H]-

358.15724

190.7

[M+NH4]+

377.19834

192.1

[M+K]+

398.12768

187.4

[M+H-H2O]+

342.16178

176.1

[M+HCOO]-

404.16272

199.8

[M+CH3COO]-

418.17837

221.2

[M+Na-2H]-

380.13919

180.4

[M]+

359.16397

185.1

[M]-

359.16507

185.1

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

8-[(2s,4s)-4-amino-2-methyl-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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