CID 131752928

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

Structural Information

Molecular Formula
C20H28O6
SMILES
C/C=C(\C)/C(=O)OC1C2=C(C(=O)OC2(CC3C1(C(C(CC3)O)C)C)O)C
InChI
InChI=1S/C20H28O6/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/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6+
InChIKey
YOQIGAVHLYFIAF-UXBLZVDNSA-N
Compound name
(6,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[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

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 182.9
[M+Na]+ 387.177818 189.7
[M-H]- 363.181324 185.6
[M+NH4]+ 382.222423 201.2
[M+K]+ 403.151758 187.4
[M+H-H2O]+ 347.185860 179.9
[M+HCOO]- 409.186801 192.1
[M+CH3COO]- 423.202451 214.4
[M+Na-2H]- 385.163266 181.8
[M]+ 364.18805142 183.3
[M]- 364.18914858 183.3
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.