PubChemLite - Palonosetron (C19H24N2O)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4CN5CCC4CC5

InChI

InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1

InChIKey

CPZBLNMUGSZIPR-NVXWUHKLSA-N

Compound name

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one

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]+	297.19615	162.9
[M+Na]+	319.17809	163.8
[M-H]-	295.18159	159.2
[M+NH4]+	314.22269	180.4
[M+K]+	335.15203	158.2
[M+H-H2O]+	279.18613	151.7
[M+HCOO]-	341.18707	163.9
[M+CH3COO]-	355.20272	168.8
[M+Na-2H]-	317.16354	170.2
[M]+	296.18832	158.1
[M]-	296.18942	158.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.19615

162.9

[M+Na]+

319.17809

163.8

[M-H]-

295.18159

159.2

[M+NH4]+

314.22269

180.4

[M+K]+

335.15203

158.2

[M+H-H2O]+

279.18613

151.7

[M+HCOO]-

341.18707

163.9

[M+CH3COO]-

355.20272

168.8

[M+Na-2H]-

317.16354

170.2

[M]+

296.18832

158.1

[M]-

296.18942

158.1

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

Palonosetron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe