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,2R,4S,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 182.2
[M+Na]+ 361.25875 188.4
[M-H]- 337.26225 184.6
[M+NH4]+ 356.30335 195.1
[M+K]+ 377.23269 179.8
[M+H-H2O]+ 321.26679 179.1
[M+HCOO]- 383.26773 192.7
[M+CH3COO]- 397.28338 211.4
[M+Na-2H]- 359.24420 184.5
[M]+ 338.26898 188.0
[M]- 338.27008 188.0
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

No patent data available for this compound.