PubChemLite - 8-(2-amino-6-azaspiro[2.4]heptan-6-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid (C20H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC5(C4)CC5N

InChI

InChI=1S/C20H24FN3O3/c1-10-16-12(11-2-3-11)6-13(19(26)27)18(25)24(16)8-14(21)17(10)23-5-4-20(9-23)7-15(20)22/h6,8,11-12,15-16H,2-5,7,9,22H2,1H3,(H,26,27)

InChIKey

WXASXHGVSZWAAO-UHFFFAOYSA-N

Compound name

8-(2-amino-5-azaspiro[2.4]heptan-5-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]+	374.18746	192.9
[M+Na]+	396.16940	200.6
[M-H]-	372.17290	199.2
[M+NH4]+	391.21400	196.0
[M+K]+	412.14334	194.5
[M+H-H2O]+	356.17744	187.3
[M+HCOO]-	418.17838	202.5
[M+CH3COO]-	432.19403	198.9
[M+Na-2H]-	394.15485	187.9
[M]+	373.17963	192.7
[M]-	373.18073	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.18746

192.9

[M+Na]+

396.16940

200.6

[M-H]-

372.17290

199.2

[M+NH4]+

391.21400

196.0

[M+K]+

412.14334

194.5

[M+H-H2O]+

356.17744

187.3

[M+HCOO]-

418.17838

202.5

[M+CH3COO]-

432.19403

198.9

[M+Na-2H]-

394.15485

187.9

[M]+

373.17963

192.7

[M]-

373.18073

192.7

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

8-(2-amino-6-azaspiro[2.4]heptan-6-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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