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,2R,4S,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 176.9
[M+Na]+ 347.24310 183.3
[M-H]- 323.24660 179.6
[M+NH4]+ 342.28770 190.3
[M+K]+ 363.21704 175.4
[M+H-H2O]+ 307.25114 174.4
[M+HCOO]- 369.25208 186.8
[M+CH3COO]- 383.26773 209.4
[M+Na-2H]- 345.22855 178.8
[M]+ 324.25333 181.8
[M]- 324.25443 181.8
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.