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

24673
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

literature stripe

Patent stripe

patents stripe