CID 71301121

3-oxa-9-azoniatricyclo(3.3.1.0(sup 2,4))nonane, 9-butyl-9-methyl-7-((1-oxo-2-propylpentyl)oxy)-, bromide, stereoisomer

Structural Information

Molecular Formula
C20H36NO3
SMILES
CCCC[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CCC)CCC)C
InChI
InChI=1S/C20H36NO3/c1-5-8-11-21(4)16-12-15(13-17(21)19-18(16)24-19)23-20(22)14(9-6-2)10-7-3/h14-19H,5-13H2,1-4H3/q+1/t15?,16-,17-,18-,19+,21?/m0/s1
InChIKey
FKYJRGUIXFOVSG-PZLHVWBCSA-N
Compound name
[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.26953 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.27681 179.2
[M+Na]+ 361.25875 190.6
[M+NH4]+ 356.30335 189.4
[M+K]+ 377.23269 186.5
[M-H]- 337.26225 188.3
[M+Na-2H]- 359.24420 181.7
[M]+ 338.26898 184.9
[M]- 338.27008 184.9
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.