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]+ 297.169656 165.3
[M+Na]+ 319.151598 173.9
[M-H]- 295.155104 168.7
[M+NH4]+ 314.196203 186.7
[M+K]+ 335.125538 171.6
[M+H-H2O]+ 279.159640 162.0
[M+HCOO]- 341.160581 177.4
[M+CH3COO]- 355.176231 200.9
[M+Na-2H]- 317.137046 167.9
[M]+ 296.16183142 165.6
[M]- 296.16292858 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.