CID 15560276

(-)-alpha-gurjunene

Structural Information

Molecular Formula
C15H24
SMILES
C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(CC[C@H]13)C
InChI
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1
InChIKey
SPCXZDDGSGTVAW-XIDUGBJDSA-N
Compound name
(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

560
Patents

204.1878 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 141.6
[M+Na]+ 227.17702 150.0
[M-H]- 203.18052 148.7
[M+NH4]+ 222.22162 160.9
[M+K]+ 243.15096 148.5
[M+H-H2O]+ 187.18506 138.2
[M+HCOO]- 249.18600 158.9
[M+CH3COO]- 263.20165 154.1
[M+Na-2H]- 225.16247 144.6
[M]+ 204.18725 141.0
[M]- 204.18835 141.0
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