CID 71301123

96336-33-3

Structural Information

Molecular Formula
C18H32NO3
SMILES
CCCC(CCC)C(=O)OC1C[C@H]2[C@@H]3[C@@H](O3)[C@H](C1)[N+]2(C)CC
InChI
InChI=1S/C18H32NO3/c1-5-8-12(9-6-2)18(20)21-13-10-14-16-17(22-16)15(11-13)19(14,4)7-3/h12-17H,5-11H2,1-4H3/q+1/t13?,14-,15-,16-,17+,19?/m0/s1
InChIKey
QYDIGQSGMITUQP-RDGXSEFMSA-N
Compound name
[(1S,2S,4R,5S)-9-ethyl-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

310.23822 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.24550 171.5
[M+Na]+ 333.22744 183.4
[M+NH4]+ 328.27204 182.0
[M+K]+ 349.20138 179.6
[M-H]- 309.23094 180.7
[M+Na-2H]- 331.21289 174.5
[M]+ 310.23767 177.3
[M]- 310.23877 177.3
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.