CID 131753077

6b-angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide

Structural Information

Molecular Formula
C20H28O7
SMILES
C/C=C(\C)/C(=O)OC1C2=C(C(=O)OC2(C(C3C1(C(C(CC3)O)C)C)O)O)C
InChI
InChI=1S/C20H28O7/c1-6-9(2)17(23)26-16-14-10(3)18(24)27-20(14,25)15(22)12-7-8-13(21)11(4)19(12,16)5/h6,11-13,15-16,21-22,25H,7-8H2,1-5H3/b9-6+
InChIKey
MSDFIROCDXOIAM-RMKNXTFCSA-N
Compound name
(6,9,9a-trihydroxy-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

380.1835 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19078 185.1
[M+Na]+ 403.17272 192.0
[M-H]- 379.17622 186.7
[M+NH4]+ 398.21732 202.1
[M+K]+ 419.14666 189.9
[M+H-H2O]+ 363.18076 182.8
[M+HCOO]- 425.18170 192.9
[M+CH3COO]- 439.19735 216.2
[M+Na-2H]- 401.15817 183.5
[M]+ 380.18295 185.8
[M]- 380.18405 185.8
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.