CID 71301125

96336-72-0

Structural Information

Molecular Formula
C17H30NO3
SMILES
CCCC(CCC)C(=O)OC1C[C@H]2[C@@H]3[C@@H](O3)[C@H](C1)[N+]2(C)C
InChI
InChI=1S/C17H30NO3/c1-5-7-11(8-6-2)17(19)20-12-9-13-15-16(21-15)14(10-12)18(13,3)4/h11-16H,5-10H2,1-4H3/q+1/t12?,13-,14-,15-,16+/m0/s1
InChIKey
PPCMECAWCIQWHM-NYGOIYDISA-N
Compound name
[(1S,2S,4R,5S)-9,9-dimethyl-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

296.22256 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.22984 169.0
[M+Na]+ 319.21178 176.6
[M-H]- 295.21528 172.0
[M+NH4]+ 314.25638 183.6
[M+K]+ 335.18572 168.7
[M+H-H2O]+ 279.21982 166.4
[M+HCOO]- 341.22076 180.5
[M+CH3COO]- 355.23641 203.0
[M+Na-2H]- 317.19723 172.9
[M]+ 296.22201 173.9
[M]- 296.22311 173.9
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.