CID 6450812

Beta-gurjunene

Structural Information

Molecular Formula
C15H24
SMILES
C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@@H]1CCC3=C
InChI
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1
InChIKey
IRCZVRWQUNZGSH-DKTYCGPESA-N
Compound name
(1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

84
Patents

204.1878 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 142.3
[M+Na]+ 227.17702 150.1
[M-H]- 203.18052 149.1
[M+NH4]+ 222.22162 161.5
[M+K]+ 243.15096 148.0
[M+H-H2O]+ 187.18506 139.0
[M+HCOO]- 249.18600 158.3
[M+CH3COO]- 263.20165 154.4
[M+Na-2H]- 225.16247 144.5
[M]+ 204.18725 139.8
[M]- 204.18835 139.8
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