CID 5281148

Falcarindiol

Structural Information

Molecular Formula
C17H24O2
SMILES
CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
InChI
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1
InChIKey
QWCNQXNAFCBLLV-YWALDVPYSA-N
Compound name
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

92
References

622
Patents

260.17764 Da
Monoisotopic Mass

4.4
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

patents stripe