CID 71301119

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

Structural Information

Molecular Formula
C19H34NO3
SMILES
CCCC(CCC)C(=O)OC1C[C@H]2[C@@H]3[C@@H](O3)[C@H](C1)[N+]2(C)C(C)C
InChI
InChI=1S/C19H34NO3/c1-6-8-13(9-7-2)19(21)22-14-10-15-17-18(23-17)16(11-14)20(15,5)12(3)4/h12-18H,6-11H2,1-5H3/q+1/t14?,15-,16-,17-,18+,20?/m0/s1
InChIKey
VZPGZFIRMPZHJZ-OITQJOFMSA-N
Compound name
[(1S,2S,4R,5S)-9-methyl-9-propan-2-yl-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

324.25388 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.26116 175.2
[M+Na]+ 347.24310 186.5
[M+NH4]+ 342.28770 185.4
[M+K]+ 363.21704 183.3
[M-H]- 323.24660 184.2
[M+Na-2H]- 345.22855 177.6
[M]+ 324.25333 180.8
[M]- 324.25443 180.8
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.