PubChemLite - 4h-quinolizine-3-carboxylic acid, 8-(9-amino-1,4-dioxa-7-azaspiro[4.4]non-7-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-, monohydrochloride (C20H22FN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC(C5(C4)OCCO5)N

InChI

InChI=1S/C20H22FN3O5/c1-10-16-12(11-2-3-11)6-13(19(26)27)18(25)24(16)7-14(21)17(10)23-8-15(22)20(9-23)28-4-5-29-20/h6-7,11,15H,2-5,8-9,22H2,1H3,(H,26,27)

InChIKey

PHTLEOSCFXLSDU-UHFFFAOYSA-N

Compound name

8-(9-amino-1,4-dioxa-7-azaspiro[4.4]nonan-7-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]+	404.16164	190.3
[M+Na]+	426.14358	200.7
[M-H]-	402.14708	200.0
[M+NH4]+	421.18818	197.2
[M+K]+	442.11752	196.7
[M+H-H2O]+	386.15162	183.8
[M+HCOO]-	448.15256	202.4
[M+CH3COO]-	462.16821	199.6
[M+Na-2H]-	424.12903	187.3
[M]+	403.15381	192.3
[M]-	403.15491	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.16164

190.3

[M+Na]+

426.14358

200.7

[M-H]-

402.14708

200.0

[M+NH4]+

421.18818

197.2

[M+K]+

442.11752

196.7

[M+H-H2O]+

386.15162

183.8

[M+HCOO]-

448.15256

202.4

[M+CH3COO]-

462.16821

199.6

[M+Na-2H]-

424.12903

187.3

[M]+

403.15381

192.3

[M]-

403.15491

192.3

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-(9-amino-1,4-dioxa-7-azaspiro[4.4]non-7-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-, monohydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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