CID 42608258

Eremolactone

Structural Information

Molecular Formula
C20H26O2
SMILES
C[C@H]1CCC23C1=CC(CC2)C(C3/C=C\4/C=C(C(=O)O4)C)(C)C
InChI
InChI=1S/C20H26O2/c1-12-5-7-20-8-6-14(10-16(12)20)19(3,4)17(20)11-15-9-13(2)18(21)22-15/h9-12,14,17H,5-8H2,1-4H3/b15-11-/t12-,14?,17?,20?/m0/s1
InChIKey
XDOSSDQISIQOLI-MJNPNCJRSA-N
Compound name
(5Z)-3-methyl-5-[[(4S)-4,8,8-trimethyl-9-tricyclo[5.2.2.01,5]undec-5-enyl]methylidene]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.19327 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 168.7
[M+Na]+ 321.18249 175.7
[M-H]- 297.18599 172.3
[M+NH4]+ 316.22709 195.2
[M+K]+ 337.15643 170.5
[M+H-H2O]+ 281.19053 163.7
[M+HCOO]- 343.19147 179.0
[M+CH3COO]- 357.20712 179.4
[M+Na-2H]- 319.16794 171.5
[M]+ 298.19272 171.0
[M]- 298.19382 171.0
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.