CID 129626757

(+)-(2s,3r,9r)-pristinol

Structural Information

Molecular Formula
C15H26O
SMILES
C[C@@H]1CC/C/2=C(/C[C@@H](CC(C[C@@H]12)(C)C)O)\C
InChI
InChI=1S/C15H26O/c1-10-5-6-13-11(2)7-12(16)8-15(3,4)9-14(10)13/h10,12,14,16H,5-9H2,1-4H3/b13-11-/t10-,12+,14+/m1/s1
InChIKey
PXKJCWZAMAFFIW-GLBIRDDMSA-N
Compound name
(1R,3aZ,6R,9aS)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.19836 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 169.5
[M+Na]+ 245.187578 174.5
[M-H]- 221.191084 171.1
[M+NH4]+ 240.232183 179.9
[M+K]+ 261.161518 173.7
[M+H-H2O]+ 205.195620 166.3
[M+HCOO]- 267.196561 176.7
[M+CH3COO]- 281.212211 225.6
[M+Na-2H]- 243.173026 166.5
[M]+ 222.19781142 167.9
[M]- 222.19890858 167.9
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

No patent data available for this compound.