CID 130309

Dihydropanaxacol

Structural Information

Molecular Formula
C17H28O3
SMILES
CCCCCCC[C@H]([C@@H](CC#CC#C[C@H](CC)O)O)O
InChI
InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3/t15-,16+,17+/m0/s1
InChIKey
ZEWGSHDZCDJZJF-GVDBMIGSSA-N
Compound name
(3S,9R,10R)-heptadeca-4,6-diyne-3,9,10-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

12
Patents

280.20386 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.211136 173.0
[M+Na]+ 303.193078 179.0
[M-H]- 279.196584 170.5
[M+NH4]+ 298.237683 182.3
[M+K]+ 319.167018 175.2
[M+H-H2O]+ 263.201120 159.5
[M+HCOO]- 325.202061 176.9
[M+CH3COO]- 339.217711 217.4
[M+Na-2H]- 301.178526 169.1
[M]+ 280.20331142 165.2
[M]- 280.20440858 165.2
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