CID 148210

Dehydro palonosetron

Structural Information

Molecular Formula
C19H22N2O
SMILES
C1CC2=C3C(=CN(C(=O)C3=CC=C2)[C@@H]4CN5CCC4CC5)C1
InChI
InChI=1S/C19H22N2O/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/h2,4,6,11,13,17H,1,3,5,7-10,12H2/t17-/m1/s1
InChIKey
DIDFYSQVOPVZQB-QGZVFWFLSA-N
Compound name
2-[(3S)-1-azabicyclo[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

72
Patents

294.17322 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.18050 161.8
[M+Na]+ 317.16244 164.7
[M-H]- 293.16594 159.0
[M+NH4]+ 312.20704 179.7
[M+K]+ 333.13638 158.8
[M+H-H2O]+ 277.17048 150.7
[M+HCOO]- 339.17142 165.7
[M+CH3COO]- 353.18707 168.8
[M+Na-2H]- 315.14789 171.2
[M]+ 294.17267 159.8
[M]- 294.17377 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe