CID 24741370

8(17),13-labdadien-15,16-olide

Structural Information

Molecular Formula
C20H30O2
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CCC3=CC(=O)OC3)(C)C
InChI
InChI=1S/C20H30O2/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15-12-18(21)22-13-15/h12,16-17H,1,5-11,13H2,2-4H3/t16-,17-,20+/m0/s1
InChIKey
RUXYUBRFOACSMM-ABSDTBQOSA-N
Compound name
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

302.22458 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 173.4
[M+Na]+ 325.21380 179.1
[M-H]- 301.21730 180.5
[M+NH4]+ 320.25840 194.2
[M+K]+ 341.18774 175.4
[M+H-H2O]+ 285.22184 167.7
[M+HCOO]- 347.22278 187.4
[M+CH3COO]- 361.23843 206.0
[M+Na-2H]- 323.19925 173.3
[M]+ 302.22403 169.7
[M]- 302.22513 169.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.