CID 6337614

Palonosetron

Structural Information

Molecular Formula
C19H24N2O
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

compound 2d structure
6
Annotation Hits

625
References

16361
Patents

296.18887 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.