CID 85265509

3,8-dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide

Structural Information

Molecular Formula
C16H24O5
SMILES
CC1C(CCC2C1(C(C3=C(C(=O)OC3(C2)O)C)OC)C)O
InChI
InChI=1S/C16H24O5/c1-8-12-13(20-4)15(3)9(2)11(17)6-5-10(15)7-16(12,19)21-14(8)18/h9-11,13,17,19H,5-7H2,1-4H3
InChIKey
PVRCOBIICILOMH-UHFFFAOYSA-N
Compound name
6,9a-dihydroxy-4-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.16238 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.16966 165.3
[M+Na]+ 319.15160 173.9
[M-H]- 295.15510 168.7
[M+NH4]+ 314.19620 186.7
[M+K]+ 335.12554 171.6
[M+H-H2O]+ 279.15964 162.0
[M+HCOO]- 341.16058 177.4
[M+CH3COO]- 355.17623 200.9
[M+Na-2H]- 317.13705 167.9
[M]+ 296.16183 165.6
[M]- 296.16293 165.6
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.