CID 71587038

Dihydronootkatone

Structural Information

Molecular Formula
C15H24O
SMILES
C[C@@H]1CC(=O)C[C@H]2[C@]1(C[C@@H](CC2)C(=C)C)C
InChI
InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m1/s1
InChIKey
NMALGKNZYKRHCE-CXTNEJHOSA-N
Compound name
(4R,4aS,6R,8aS)-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

1003
Patents

220.18271 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 152.1
[M+Na]+ 243.17193 157.2
[M-H]- 219.17543 155.5
[M+NH4]+ 238.21653 173.8
[M+K]+ 259.14587 154.2
[M+H-H2O]+ 203.17997 147.0
[M+HCOO]- 265.18091 166.7
[M+CH3COO]- 279.19656 192.9
[M+Na-2H]- 241.15738 153.2
[M]+ 220.18216 146.4
[M]- 220.18326 146.4
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