CID 95790147

Panaxydiol

Structural Information

Molecular Formula
C17H24O2
SMILES
CCCCCCC[C@@H](/C=C/C#CC#C[C@@H](C=C)O)O
InChI
InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1
InChIKey
DSVMWGREWREVQQ-ODQHEUEKSA-N
Compound name
(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

23
Patents

260.17764 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.184916 170.6
[M+Na]+ 283.166858 177.7
[M-H]- 259.170364 169.1
[M+NH4]+ 278.211463 181.0
[M+K]+ 299.140798 172.6
[M+H-H2O]+ 243.174900 157.1
[M+HCOO]- 305.175841 176.2
[M+CH3COO]- 319.191491 215.7
[M+Na-2H]- 281.152306 167.7
[M]+ 260.17709142 162.6
[M]- 260.17818858 162.6
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.