CID 171360

Albicanol

Structural Information

Molecular Formula
C15H26O
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CO)(C)C
InChI
InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,15+/m0/s1
InChIKey
ZPTSRWNMMWXEHX-KCQAQPDRSA-N
Compound name
[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

90
Patents

222.19836 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 153.5
[M+Na]+ 245.187578 159.4
[M-H]- 221.191084 155.9
[M+NH4]+ 240.232183 176.7
[M+K]+ 261.161518 155.7
[M+H-H2O]+ 205.195620 149.2
[M+HCOO]- 267.196561 167.5
[M+CH3COO]- 281.212211 190.0
[M+Na-2H]- 243.173026 156.5
[M]+ 222.19781142 147.8
[M]- 222.19890858 147.8
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