CID 85266957

3b-hydroxy-6b-(2,3-epoxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8b-olide

Structural Information

Molecular Formula
C20H28O6
SMILES
CC1C(CCC2C1(C(C3=C(C(=O)OC3C2)C)OC(=O)C4(C(O4)C)C)C)O
InChI
InChI=1S/C20H28O6/c1-9-15-14(24-17(9)22)8-12-6-7-13(21)10(2)19(12,4)16(15)25-18(23)20(5)11(3)26-20/h10-14,16,21H,6-8H2,1-5H3
InChIKey
MTYSOJAHTIASFA-UHFFFAOYSA-N
Compound name
(6-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl) 2,3-dimethyloxirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1886 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 181.3
[M+Na]+ 387.177818 190.9
[M-H]- 363.181324 190.0
[M+NH4]+ 382.222423 194.2
[M+K]+ 403.151758 190.2
[M+H-H2O]+ 347.185860 178.2
[M+HCOO]- 409.186801 190.6
[M+CH3COO]- 423.202451 219.0
[M+Na-2H]- 385.163266 181.9
[M]+ 364.18805142 187.6
[M]- 364.18914858 187.6
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.