CID 131751161

(1(10)e,4e,6a,9b)-9-(2-methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide

Structural Information

Molecular Formula
C20H28O4
SMILES
CCC(C)C(=O)OC\1CC2C(/C=C(/CC/C=C1\C)\C)OC(=O)C2=C
InChI
InChI=1S/C20H28O4/c1-6-13(3)19(21)23-17-11-16-15(5)20(22)24-18(16)10-12(2)8-7-9-14(17)4/h9-10,13,16-18H,5-8,11H2,1-4H3/b12-10+,14-9+
InChIKey
HNBSPEQFYAYDLE-LSBMZBKTSA-N
Compound name
[(6E,10E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 176.6
[M+Na]+ 355.187978 182.8
[M-H]- 331.191484 179.0
[M+NH4]+ 350.232583 190.1
[M+K]+ 371.161918 181.6
[M+H-H2O]+ 315.196020 174.8
[M+HCOO]- 377.196961 191.9
[M+CH3COO]- 391.212611 209.6
[M+Na-2H]- 353.173426 172.4
[M]+ 332.19821142 176.2
[M]- 332.19930858 176.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.