CID 442359

(-)-alpha-cubebene

Structural Information

Molecular Formula
C15H24
SMILES
C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C
InChI
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
InChIKey
XUEHVOLRMXNRKQ-KHMAMNHCSA-N
Compound name
(1R,5S,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

1610
Patents

204.1878 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 148.2
[M+Na]+ 227.17702 157.2
[M-H]- 203.18052 154.8
[M+NH4]+ 222.22162 168.4
[M+K]+ 243.15096 153.7
[M+H-H2O]+ 187.18506 143.5
[M+HCOO]- 249.18600 165.6
[M+CH3COO]- 263.20165 194.6
[M+Na-2H]- 225.16247 150.3
[M]+ 204.18725 149.9
[M]- 204.18835 149.9
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