CID 442406

Beta-vetivone

Structural Information

Molecular Formula
C15H22O
SMILES
C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C
InChI
InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1
InChIKey
ISLOGSAEQNKPGG-DOMZBBRYSA-N
Compound name
(5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

235
Patents

218.16707 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 151.4
[M+Na]+ 241.15629 158.4
[M-H]- 217.15979 157.0
[M+NH4]+ 236.20089 174.6
[M+K]+ 257.13023 154.9
[M+H-H2O]+ 201.16433 146.8
[M+HCOO]- 263.16527 170.1
[M+CH3COO]- 277.18092 190.2
[M+Na-2H]- 239.14174 151.2
[M]+ 218.16652 147.4
[M]- 218.16762 147.4
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

patents stripe