PubChemLite - (+/-)-8-((3ar,7as)-3a-aminomethyl-octahydro-isoindol-2-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C23H28FN3O3)

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)CN

InChI

InChI=1S/C23H28FN3O3/c1-13-19-16(14-5-6-14)8-17(22(29)30)21(28)27(19)10-18(24)20(13)26-9-15-4-2-3-7-23(15,11-25)12-26/h8,10,14-15H,2-7,9,11-12,25H2,1H3,(H,29,30)/t15-,23-/m1/s1

InChIKey

SKOLNNBHSKAUMT-IQMFZBJNSA-N

Compound name

8-[(3aS,7aR)-7a-(aminomethyl)-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]+	414.21874	199.3
[M+Na]+	436.20068	208.0
[M-H]-	412.20418	205.0
[M+NH4]+	431.24528	207.1
[M+K]+	452.17462	200.3
[M+H-H2O]+	396.20872	190.8
[M+HCOO]-	458.20966	209.8
[M+CH3COO]-	472.22531	206.5
[M+Na-2H]-	434.18613	196.0
[M]+	413.21091	197.5
[M]-	413.21201	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.21874

199.3

[M+Na]+

436.20068

208.0

[M-H]-

412.20418

205.0

[M+NH4]+

431.24528

207.1

[M+K]+

452.17462

200.3

[M+H-H2O]+

396.20872

190.8

[M+HCOO]-

458.20966

209.8

[M+CH3COO]-

472.22531

206.5

[M+Na-2H]-

434.18613

196.0

[M]+

413.21091

197.5

[M]-

413.21201

197.5

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

(+/-)-8-((3ar,7as)-3a-aminomethyl-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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