CID 90806

Alpha-bisabolol oxide a

Structural Information

Molecular Formula
C15H26O2
SMILES
CC1=CCC(CC1)C2(CCC(C(O2)(C)C)O)C
InChI
InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3
InChIKey
WJHRAVIQWFQMKF-UHFFFAOYSA-N
Compound name
2,2,6-trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

231
Patents

238.19328 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.20056 156.1
[M+Na]+ 261.18250 161.6
[M-H]- 237.18600 161.7
[M+NH4]+ 256.22710 176.1
[M+K]+ 277.15644 160.5
[M+H-H2O]+ 221.19054 150.9
[M+HCOO]- 283.19148 171.0
[M+CH3COO]- 297.20713 191.1
[M+Na-2H]- 259.16795 159.5
[M]+ 238.19273 152.0
[M]- 238.19383 152.0
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