CID 469610

Heptadeca-1,9-dien-4,6-diyne-3,8,11-triol

Structural Information

Molecular Formula
C17H24O3
SMILES
CCCCCCC(C=CC(C#CC#CC(C=C)O)O)O
InChI
InChI=1S/C17H24O3/c1-3-5-6-7-11-16(19)13-14-17(20)12-9-8-10-15(18)4-2/h4,13-20H,2-3,5-7,11H2,1H3
InChIKey
VAHRGQLBSHWDKX-UHFFFAOYSA-N
Compound name
heptadeca-1,9-dien-4,6-diyne-3,8,11-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.17255 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.179826 175.2
[M+Na]+ 299.161768 181.6
[M-H]- 275.165274 172.8
[M+NH4]+ 294.206373 184.5
[M+K]+ 315.135708 176.9
[M+H-H2O]+ 259.169810 161.7
[M+HCOO]- 321.170751 179.2
[M+CH3COO]- 335.186401 215.9
[M+Na-2H]- 297.147216 170.9
[M]+ 276.17200142 166.3
[M]- 276.17309858 166.3
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.