PubChemLite - (+/-)-8-((3as,7ar)-3a-amino-octahydro-isoindol-2-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C22H26FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H]5CCCC[C@]5(C4)N

InChI

InChI=1S/C22H26FN3O3/c1-12-18-15(13-5-6-13)8-16(21(28)29)20(27)26(18)10-17(23)19(12)25-9-14-4-2-3-7-22(14,24)11-25/h8,10,13-14H,2-7,9,11,24H2,1H3,(H,28,29)/t14-,22-/m1/s1

InChIKey

PJNTUTHVPWKBJA-JLCFBVMHSA-N

Compound name

8-[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-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]+	400.20311	195.4
[M+Na]+	422.18505	204.5
[M-H]-	398.18855	201.3
[M+NH4]+	417.22965	203.8
[M+K]+	438.15899	197.0
[M+H-H2O]+	382.19309	187.1
[M+HCOO]-	444.19403	206.3
[M+CH3COO]-	458.20968	203.0
[M+Na-2H]-	420.17050	192.5
[M]+	399.19528	193.3
[M]-	399.19638	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.20311

195.4

[M+Na]+

422.18505

204.5

[M-H]-

398.18855

201.3

[M+NH4]+

417.22965

203.8

[M+K]+

438.15899

197.0

[M+H-H2O]+

382.19309

187.1

[M+HCOO]-

444.19403

206.3

[M+CH3COO]-

458.20968

203.0

[M+Na-2H]-

420.17050

192.5

[M]+

399.19528

193.3

[M]-

399.19638

193.3

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

(+/-)-8-((3as,7ar)-3a-amino-octahydro-isoindol-2-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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