CID 6475017

Chembl177019

Structural Information

Molecular Formula
C17H24O3
SMILES
CCCCCCC(/C=C\C(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/b14-13-
InChIKey
VAHRGQLBSHWDKX-YPKPFQOOSA-N
Compound name
(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
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]+ 277.17983 175.2
[M+Na]+ 299.16177 181.6
[M-H]- 275.16527 172.8
[M+NH4]+ 294.20637 184.5
[M+K]+ 315.13571 176.9
[M+H-H2O]+ 259.16981 161.7
[M+HCOO]- 321.17075 179.2
[M+CH3COO]- 335.18640 215.9
[M+Na-2H]- 297.14722 170.9
[M]+ 276.17200 166.3
[M]- 276.17310 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.