CID 1268142

Nootkatone

Structural Information

Molecular Formula
C15H22O
SMILES
C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
InChI
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
InChIKey
WTOYNNBCKUYIKC-JMSVASOKSA-N
Compound name
(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

153
References

6977
Patents

218.16707 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 150.2
[M+Na]+ 241.15629 156.5
[M-H]- 217.15979 154.1
[M+NH4]+ 236.20089 172.1
[M+K]+ 257.13023 153.2
[M+H-H2O]+ 201.16433 145.2
[M+HCOO]- 263.16527 166.4
[M+CH3COO]- 277.18092 192.5
[M+Na-2H]- 239.14174 152.4
[M]+ 218.16652 146.1
[M]- 218.16762 146.1
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