CID 57501472

(-)-alpha-isocomene

Structural Information

Molecular Formula
C15H24
SMILES
C[C@@H]1CC[C@@]2([C@]13CCC[C@]3(C=C2C)C)C
InChI
InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15-/m1/s1
InChIKey
SAOJPWFHRMUCFN-UQOMUDLDSA-N
Compound name
(1R,2R,5S,8S)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

204.1878 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.195076 150.6
[M+Na]+ 227.177018 159.6
[M-H]- 203.180524 157.1
[M+NH4]+ 222.221623 182.6
[M+K]+ 243.150958 155.4
[M+H-H2O]+ 187.185060 147.4
[M+HCOO]- 249.186001 171.0
[M+CH3COO]- 263.201651 164.5
[M+Na-2H]- 225.162466 152.4
[M]+ 204.18725142 149.8
[M]- 204.18834858 149.8
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