PubChemLite - 4h-quinolizine-3-carboxylic acid, 8-[3-(aminomethyl)-3-fluoro-1-pyrrolidinyl]-1-cyclopropyl-7-fluoro-1,9a-dihydro-9-methyl-4-oxo- (C19H23F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)(CN)F

InChI

InChI=1S/C19H23F2N3O3/c1-10-15-12(11-2-3-11)6-13(18(26)27)17(25)24(15)7-14(20)16(10)23-5-4-19(21,8-22)9-23/h6-7,11-12,15H,2-5,8-9,22H2,1H3,(H,26,27)

InChIKey

VQSDQGGDXSKKCI-UHFFFAOYSA-N

Compound name

8-[3-(aminomethyl)-3-fluoropyrrolidin-1-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]+	380.17803	187.0
[M+Na]+	402.15997	196.3
[M-H]-	378.16347	191.1
[M+NH4]+	397.20457	195.4
[M+K]+	418.13391	189.2
[M+H-H2O]+	362.16801	178.6
[M+HCOO]-	424.16895	198.4
[M+CH3COO]-	438.18460	222.6
[M+Na-2H]-	400.14542	182.8
[M]+	379.17020	184.2
[M]-	379.17130	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.17803

187.0

[M+Na]+

402.15997

196.3

[M-H]-

378.16347

191.1

[M+NH4]+

397.20457

195.4

[M+K]+

418.13391

189.2

[M+H-H2O]+

362.16801

178.6

[M+HCOO]-

424.16895

198.4

[M+CH3COO]-

438.18460

222.6

[M+Na-2H]-

400.14542

182.8

[M]+

379.17020

184.2

[M]-

379.17130

184.2

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

4h-quinolizine-3-carboxylic acid, 8-[3-(aminomethyl)-3-fluoro-1-pyrrolidinyl]-1-cyclopropyl-7-fluoro-1,9a-dihydro-9-methyl-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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