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]+ 365.19588 181.3
[M+Na]+ 387.17782 190.9
[M-H]- 363.18132 190.0
[M+NH4]+ 382.22242 194.2
[M+K]+ 403.15176 190.2
[M+H-H2O]+ 347.18586 178.2
[M+HCOO]- 409.18680 190.6
[M+CH3COO]- 423.20245 219.0
[M+Na-2H]- 385.16327 181.9
[M]+ 364.18805 187.6
[M]- 364.18915 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.