CID 5315299

Beta-betulenol

Structural Information

Molecular Formula
C15H24O
SMILES
CC1(CC2C1CC/C(=C\CCC2=C)/CO)C
InChI
InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6+
InChIKey
MGIQTXDHQJGPEZ-WUXMJOGZSA-N
Compound name
[(4E)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undec-4-enyl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

220.18271 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 148.2
[M+Na]+ 243.17193 159.5
[M-H]- 219.17543 152.3
[M+NH4]+ 238.21653 152.7
[M+K]+ 259.14587 154.3
[M+H-H2O]+ 203.17997 144.5
[M+HCOO]- 265.18091 154.3
[M+CH3COO]- 279.19656 155.8
[M+Na-2H]- 241.15738 158.8
[M]+ 220.18216 153.4
[M]- 220.18326 153.4
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