PubChemLite - 8-(5-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid (C22H28FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC5C4CCC(C5)N

InChI

InChI=1S/C22H28FN3O3/c1-11-19-15(12-2-3-12)9-16(22(28)29)21(27)26(19)10-17(23)20(11)25-7-6-13-8-14(24)4-5-18(13)25/h9-10,12-15,18-19H,2-8,24H2,1H3,(H,28,29)

InChIKey

HBQHZXVWQJCREV-UHFFFAOYSA-N

Compound name

8-(5-amino-2,3,3a,4,5,6,7,7a-octahydroindol-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]+	402.21874	197.2
[M+Na]+	424.20068	204.3
[M-H]-	400.20418	202.2
[M+NH4]+	419.24528	203.5
[M+K]+	440.17462	196.1
[M+H-H2O]+	384.20872	188.6
[M+HCOO]-	446.20966	205.4
[M+CH3COO]-	460.22531	203.6
[M+Na-2H]-	422.18613	190.7
[M]+	401.21091	192.3
[M]-	401.21201	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.21874

197.2

[M+Na]+

424.20068

204.3

[M-H]-

400.20418

202.2

[M+NH4]+

419.24528

203.5

[M+K]+

440.17462

196.1

[M+H-H2O]+

384.20872

188.6

[M+HCOO]-

446.20966

205.4

[M+CH3COO]-

460.22531

203.6

[M+Na-2H]-

422.18613

190.7

[M]+

401.21091

192.3

[M]-

401.21201

192.3

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

8-(5-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe