CID 134817031

[(4r,7r)-4-[(1e)-2,6-dimethylhepta-1,5-dienyl]-2-methylene-10-oxo-3-oxaspiro[4.5]decan-7-yl] acetate

Structural Information

Molecular Formula
C21H30O4
SMILES
CC(=CCC/C(=C/[C@@H]1C2(C[C@@H](CCC2=O)OC(=O)C)CC(=C)O1)/C)C
InChI
InChI=1S/C21H30O4/c1-14(2)7-6-8-15(3)11-20-21(12-16(4)24-20)13-18(25-17(5)22)9-10-19(21)23/h7,11,18,20H,4,6,8-10,12-13H2,1-3,5H3/b15-11+/t18-,20-,21?/m1/s1
InChIKey
WBPPXOFWLRYOLH-VDXWFILESA-N
Compound name
[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-methylidene-6-oxo-2-oxaspiro[4.5]decan-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 185.1
[M+Na]+ 369.203638 188.7
[M-H]- 345.207144 189.8
[M+NH4]+ 364.248243 201.2
[M+K]+ 385.177578 185.9
[M+H-H2O]+ 329.211680 180.2
[M+HCOO]- 391.212621 198.4
[M+CH3COO]- 405.228271 213.1
[M+Na-2H]- 367.189086 180.0
[M]+ 346.21387142 183.3
[M]- 346.21496858 183.3
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.