CID 14109421

Beta-barbatene

Structural Information

Molecular Formula
C15H24
SMILES
C[C@@]12CCC(=C)[C@@H](C1)[C@]3([C@@]2(CCC3)C)C
InChI
InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3/t12-,13-,14+,15-/m1/s1
InChIKey
RTONMYLSQISFQA-APIJFGDWSA-N
Compound name
(1R,2R,6S,7R)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

204.1878 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.195076 151.8
[M+Na]+ 227.177018 160.0
[M-H]- 203.180524 155.3
[M+NH4]+ 222.221623 183.0
[M+K]+ 243.150958 154.8
[M+H-H2O]+ 187.185060 148.0
[M+HCOO]- 249.186001 168.0
[M+CH3COO]- 263.201651 164.4
[M+Na-2H]- 225.162466 155.1
[M]+ 204.18725142 148.4
[M]- 204.18834858 148.4
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