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]+ 347.22170 185.1
[M+Na]+ 369.20364 188.7
[M-H]- 345.20714 189.8
[M+NH4]+ 364.24824 201.2
[M+K]+ 385.17758 185.9
[M+H-H2O]+ 329.21168 180.2
[M+HCOO]- 391.21262 198.4
[M+CH3COO]- 405.22827 213.1
[M+Na-2H]- 367.18909 180.0
[M]+ 346.21387 183.3
[M]- 346.21497 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.