CID 131751346

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

Structural Information

Molecular Formula
C20H26O5
SMILES
C/C=C(\C)/C(=O)OC1C2=C(C(=O)OC2CC3C1(C(C(=O)CC3)C)C)C
InChI
InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-13,15,17H,7-9H2,1-5H3/b10-6+
InChIKey
XAFKFWYINJYQAJ-UXBLZVDNSA-N
Compound name
(3,4a,5-trimethyl-2,6-dioxo-5,7,8,8a,9,9a-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

346.178 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.185276 179.1
[M+Na]+ 369.167218 186.1
[M-H]- 345.170724 184.4
[M+NH4]+ 364.211823 197.4
[M+K]+ 385.141158 183.8
[M+H-H2O]+ 329.175260 174.9
[M+HCOO]- 391.176201 191.5
[M+CH3COO]- 405.191851 216.2
[M+Na-2H]- 367.152666 176.9
[M]+ 346.17745142 180.3
[M]- 346.17854858 180.3
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.