CID 24899040

Palonosetron n-oxide

Structural Information

Molecular Formula
C19H24N2O2
SMILES
C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@H]4C[N+]5(CCC4CC5)[O-]
InChI
InChI=1S/C19H24N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,13,15,17H,1,3,5,7-12H2/t13?,15-,17+,21?/m1/s1
InChIKey
IQQIWUDYGYXXEA-LAPQXDEUSA-N
Compound name
(3aS)-2-[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

312.18378 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.19106 173.3
[M+Na]+ 335.17300 186.4
[M+NH4]+ 330.21760 186.3
[M+K]+ 351.14694 177.1
[M-H]- 311.17650 175.0
[M+Na-2H]- 333.15845 171.7
[M]+ 312.18323 175.8
[M]- 312.18433 175.8
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.