CID 12300146

Beta-bisabolol

Structural Information

Molecular Formula
C15H26O
SMILES
CC1=CC[C@@](CC1)([C@@H](C)CCC=C(C)C)O
InChI
InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14-,15+/m0/s1
InChIKey
WTVHAMTYZJGJLJ-LSDHHAIUSA-N
Compound name
(1S)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]cyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

27112
Patents

222.19836 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.20564 156.5
[M+Na]+ 245.18758 160.7
[M-H]- 221.19108 157.9
[M+NH4]+ 240.23218 176.3
[M+K]+ 261.16152 158.0
[M+H-H2O]+ 205.19562 151.7
[M+HCOO]- 267.19656 173.2
[M+CH3COO]- 281.21221 190.4
[M+Na-2H]- 243.17303 157.1
[M]+ 222.19781 154.0
[M]- 222.19891 154.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.