CID 131751160

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

Structural Information

Molecular Formula
C19H26O4
SMILES
C/C/1=C\C2C(CC(/C(=C/CC1)/C)OC(=O)C(C)C)C(=C)C(=O)O2
InChI
InChI=1S/C19H26O4/c1-11(2)18(20)22-16-10-15-14(5)19(21)23-17(15)9-12(3)7-6-8-13(16)4/h8-9,11,15-17H,5-7,10H2,1-4H3/b12-9+,13-8+
InChIKey
XXAILDIUKGAZIM-GHEQENTPSA-N
Compound name
[(6E,10E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1831 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19038 171.9
[M+Na]+ 341.17232 178.5
[M-H]- 317.17582 174.5
[M+NH4]+ 336.21692 186.0
[M+K]+ 357.14626 177.5
[M+H-H2O]+ 301.18036 170.3
[M+HCOO]- 363.18130 187.6
[M+CH3COO]- 377.19695 206.7
[M+Na-2H]- 339.15777 168.2
[M]+ 318.18255 171.1
[M]- 318.18365 171.1
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.