CID 131752930

3-oxo-6b-angeloyloxy-8b-hydroxy-7(11)-eremophilen-12,8-olide

Structural Information

Molecular Formula
C20H26O6
SMILES
C/C=C(/C)\C(=O)OC1C2=C(C(=O)OC2(CC3C1(C(C(=O)CC3)C)C)O)C
InChI
InChI=1S/C20H26O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-13,16,24H,7-9H2,1-5H3/b10-6-
InChIKey
WKMBTXJFBQEZHO-POHAHGRESA-N
Compound name
(9a-hydroxy-3,4a,5-trimethyl-2,6-dioxo-4,5,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.17294 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18022 180.1
[M+Na]+ 385.16216 187.6
[M-H]- 361.16566 184.2
[M+NH4]+ 380.20676 199.1
[M+K]+ 401.13610 185.5
[M+H-H2O]+ 345.17020 177.0
[M+HCOO]- 407.17114 191.1
[M+CH3COO]- 421.18679 215.9
[M+Na-2H]- 383.14761 179.5
[M]+ 362.17239 181.6
[M]- 362.17349 181.6
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.