CID 166927

13835-51-3

Structural Information

Molecular Formula
C19H30O5
SMILES
C[C@@H]1C[C@H]([C@@H]2[C@@H]1C[C@H]3C[C@@H]([C@]2(OC3(C)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C19H30O5/c1-10-7-15(22-11(2)20)17-14(10)8-13-9-16(23-12(3)21)19(17,6)24-18(13,4)5/h10,13-17H,7-9H2,1-6H3/t10-,13+,14-,15-,16+,17+,19-/m1/s1
InChIKey
YPCIAFXRRZBUAF-AWNRREFMSA-N
Compound name
[(1S,2S,3R,5R,6R,8S,11S)-11-acetyloxy-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

338.20932 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.21660 183.7
[M+Na]+ 361.19854 191.5
[M-H]- 337.20204 187.4
[M+NH4]+ 356.24314 203.8
[M+K]+ 377.17248 187.6
[M+H-H2O]+ 321.20658 184.1
[M+HCOO]- 383.20752 190.7
[M+CH3COO]- 397.22317 222.8
[M+Na-2H]- 359.18399 186.7
[M]+ 338.20877 186.4
[M]- 338.20987 186.4
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.