CID 61125

Beta-caryophyllene alcohol

Structural Information

Molecular Formula
C15H26O
SMILES
CC1(CC2C1CCC3(CCCC2(C3)O)C)C
InChI
InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3
InChIKey
FUQAYSQLAOJBBC-UHFFFAOYSA-N
Compound name
4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

11
References

1233
Patents

222.19836 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 157.6
[M+Na]+ 245.187578 162.4
[M-H]- 221.191084 161.2
[M+NH4]+ 240.232183 176.3
[M+K]+ 261.161518 161.6
[M+H-H2O]+ 205.195620 151.6
[M+HCOO]- 267.196561 169.0
[M+CH3COO]- 281.212211 194.9
[M+Na-2H]- 243.173026 163.0
[M]+ 222.19781142 159.6
[M]- 222.19890858 159.6
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