CID 126312

Panaxydol

Structural Information

Molecular Formula
C17H24O2
SMILES
CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@@H](C=C)O
InChI
InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1
InChIKey
GVLDSGIQZAFIAN-IXDOHACOSA-N
Compound name
(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

42
References

156
Patents

260.17764 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.184916 154.7
[M+Na]+ 283.166858 170.6
[M-H]- 259.170364 159.9
[M+NH4]+ 278.211463 164.8
[M+K]+ 299.140798 162.0
[M+H-H2O]+ 243.174900 144.6
[M+HCOO]- 305.175841 164.6
[M+CH3COO]- 319.191491 219.1
[M+Na-2H]- 281.152306 157.5
[M]+ 260.17709142 153.5
[M]- 260.17818858 153.5
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