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]+ 365.19588 184.0
[M+Na]+ 387.17782 190.5
[M-H]- 363.18132 186.8
[M+NH4]+ 382.22242 200.5
[M+K]+ 403.15176 188.1
[M+H-H2O]+ 347.18586 180.6
[M+HCOO]- 409.18680 193.3
[M+CH3COO]- 423.20245 216.2
[M+Na-2H]- 385.16327 180.8
[M]+ 364.18805 184.4
[M]- 364.18915 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.