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

42
Patents

312.18378 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.191056 164.1
[M+Na]+ 335.172998 164.4
[M-H]- 311.176504 159.3
[M+NH4]+ 330.217603 181.7
[M+K]+ 351.146938 154.3
[M+H-H2O]+ 295.181040 156.4
[M+HCOO]- 357.181981 164.0
[M+CH3COO]- 371.197631 204.7
[M+Na-2H]- 333.158446 173.7
[M]+ 312.18323142 157.0
[M]- 312.18432858 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