PubChemLite - 8-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid (C21H26FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@@H]5CCCN[C@@H]5C4

InChI

InChI=1S/C21H26FN3O3/c1-11-18-14(12-4-5-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-8-13-3-2-6-23-17(13)10-24/h7,9,12-14,17-18,23H,2-6,8,10H2,1H3,(H,27,28)/t13-,14?,17+,18?/m0/s1

InChIKey

LIHQMRLDQNLRTF-AZGBBHLQSA-N

Compound name

8-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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]+	388.20311	198.4
[M+Na]+	410.18505	205.5
[M-H]-	386.18855	201.1
[M+NH4]+	405.22965	203.5
[M+K]+	426.15899	196.7
[M+H-H2O]+	370.19309	188.9
[M+HCOO]-	432.19403	203.8
[M+CH3COO]-	446.20968	204.0
[M+Na-2H]-	408.17050	192.2
[M]+	387.19528	192.8
[M]-	387.19638	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.20311

198.4

[M+Na]+

410.18505

205.5

[M-H]-

386.18855

201.1

[M+NH4]+

405.22965

203.5

[M+K]+

426.15899

196.7

[M+H-H2O]+

370.19309

188.9

[M+HCOO]-

432.19403

203.8

[M+CH3COO]-

446.20968

204.0

[M+Na-2H]-

408.17050

192.2

[M]+

387.19528

192.8

[M]-

387.19638

192.8

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

8-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-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

Literature stripe

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