CID 12315073

(-)-rotundone

Structural Information

Molecular Formula
C15H22O
SMILES
CC1CCC(CC2=C1C(=O)CC2C)C(=C)C
InChI
InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3
InChIKey
NUWMTBMCSQWPDG-UHFFFAOYSA-N
Compound name
3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

172
Patents

218.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 149.6
[M+Na]+ 241.15629 158.3
[M+NH4]+ 236.20089 157.6
[M+K]+ 257.13023 155.1
[M-H]- 217.15979 151.1
[M+Na-2H]- 239.14174 152.0
[M]+ 218.16652 151.2
[M]- 218.16762 151.2
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