CID 46782681

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-BGAFOXLKSA-N
Compound name
(3aS)-2-[(3S)-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 164.1
[M+Na]+ 335.17300 164.4
[M-H]- 311.17650 159.3
[M+NH4]+ 330.21760 181.7
[M+K]+ 351.14694 154.3
[M+H-H2O]+ 295.18104 156.4
[M+HCOO]- 357.18198 164.0
[M+CH3COO]- 371.19763 204.7
[M+Na-2H]- 333.15845 173.7
[M]+ 312.18323 157.0
[M]- 312.18433 157.0
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

patents stripe