CID 131753076

3b,9b-dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide

Structural Information

Molecular Formula
C20H28O6
SMILES
C/C=C(\C)/C(=O)OC1C2=C(C(=O)OC2C(C3C1(C(C(CC3)O)C)C)O)C
InChI
InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-14-10(3)19(24)25-16(14)15(22)12-7-8-13(21)11(4)20(12,17)5/h6,11-13,15-17,21-22H,7-8H2,1-5H3/b9-6+
InChIKey
CEFVJFNDUOLSEQ-RMKNXTFCSA-N
Compound name
(6,9-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1886 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 184.0
[M+Na]+ 387.177818 190.5
[M-H]- 363.181324 186.8
[M+NH4]+ 382.222423 200.5
[M+K]+ 403.151758 188.1
[M+H-H2O]+ 347.185860 180.6
[M+HCOO]- 409.186801 193.3
[M+CH3COO]- 423.202451 216.2
[M+Na-2H]- 385.163266 180.8
[M]+ 364.18805142 184.4
[M]- 364.18914858 184.4
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.