PubChemLite - 8-(5-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid (C19H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC5CC5(C4)N

InChI

InChI=1S/C19H22FN3O3/c1-9-15-12(10-2-3-10)4-13(18(25)26)17(24)23(15)7-14(20)16(9)22-6-11-5-19(11,21)8-22/h4,7,10-12,15H,2-3,5-6,8,21H2,1H3,(H,25,26)

InChIKey

UDVJJXVLFNPFNV-UHFFFAOYSA-N

Compound name

8-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-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	190.6
[M+Na]+	382.15374	199.0
[M-H]-	358.15724	195.9
[M+NH4]+	377.19834	194.7
[M+K]+	398.12768	192.6
[M+H-H2O]+	342.16178	185.2
[M+HCOO]-	404.16272	200.0
[M+CH3COO]-	418.17837	196.8
[M+Na-2H]-	380.13919	186.7
[M]+	359.16397	191.7
[M]-	359.16507	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.17180

190.6

[M+Na]+

382.15374

199.0

[M-H]-

358.15724

195.9

[M+NH4]+

377.19834

194.7

[M+K]+

398.12768

192.6

[M+H-H2O]+

342.16178

185.2

[M+HCOO]-

404.16272

200.0

[M+CH3COO]-

418.17837

196.8

[M+Na-2H]-

380.13919

186.7

[M]+

359.16397

191.7

[M]-

359.16507

191.7

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

8-(5-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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