CID 10889018

Beta-santalene

Structural Information

Molecular Formula
C15H24
SMILES
CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C
InChI
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1
InChIKey
PGBNIHXXFQBCPU-ILXRZTDVSA-N
Compound name
(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

266
Patents

204.1878 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 154.7
[M+Na]+ 227.17702 161.3
[M-H]- 203.18052 157.1
[M+NH4]+ 222.22162 181.2
[M+K]+ 243.15096 157.1
[M+H-H2O]+ 187.18506 151.0
[M+HCOO]- 249.18600 173.2
[M+CH3COO]- 263.20165 189.9
[M+Na-2H]- 225.16247 154.3
[M]+ 204.18725 153.3
[M]- 204.18835 153.3
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