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]+ 223.20564 169.5
[M+Na]+ 245.18758 174.5
[M-H]- 221.19108 171.1
[M+NH4]+ 240.23218 179.9
[M+K]+ 261.16152 173.7
[M+H-H2O]+ 205.19562 166.3
[M+HCOO]- 267.19656 176.7
[M+CH3COO]- 281.21221 225.6
[M+Na-2H]- 243.17303 166.5
[M]+ 222.19781 167.9
[M]- 222.19891 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.