CID 59745891

Palonosetron-3-ene n-oxide

Structural Information

Molecular Formula
C19H22N2O2
SMILES
C1CC2=C3C(=CN(C(=O)C3=CC=C2)[C@@H]4C[N+]5(CCC4CC5)[O-])C1
InChI
InChI=1S/C19H22N2O2/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/h2,4,6,11,13,17H,1,3,5,7-10,12H2/t13?,17-,21?/m1/s1
InChIKey
UJTMVWDDYCEVNT-WAPLAKNRSA-N
Compound name
2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

310.16812 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 171.0
[M+Na]+ 333.15734 185.9
[M+NH4]+ 328.20194 184.2
[M+K]+ 349.13128 176.1
[M-H]- 309.16084 173.2
[M+Na-2H]- 331.14279 171.1
[M]+ 310.16757 174.1
[M]- 310.16867 174.1
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

patents stripe