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]+ 347.18528 179.1
[M+Na]+ 369.16722 186.1
[M-H]- 345.17072 184.4
[M+NH4]+ 364.21182 197.4
[M+K]+ 385.14116 183.8
[M+H-H2O]+ 329.17526 174.9
[M+HCOO]- 391.17620 191.5
[M+CH3COO]- 405.19185 216.2
[M+Na-2H]- 367.15267 176.9
[M]+ 346.17745 180.3
[M]- 346.17855 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.