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

1
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

patents stripe