CID 90023152

16-hydroxyoctadeca-9z,17-dien-12,14-diynoic acid

Structural Information

Molecular Formula
C18H24O3
SMILES
C=CC(C#CC#CC/C=C\CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H24O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h2-3,5,17,19H,1,4,6-8,10,12,14,16H2,(H,20,21)/b5-3-
InChIKey
HQHIHSWDBHBMOJ-HYXAFXHYSA-N
Compound name
(9Z)-16-hydroxyoctadeca-9,17-dien-12,14-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

288.17255 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 175.0
[M+Na]+ 311.16177 181.9
[M-H]- 287.16527 173.3
[M+NH4]+ 306.20637 184.5
[M+K]+ 327.13571 176.7
[M+H-H2O]+ 271.16981 161.2
[M+HCOO]- 333.17075 180.6
[M+CH3COO]- 347.18640 218.3
[M+Na-2H]- 309.14722 171.7
[M]+ 288.17200 167.6
[M]- 288.17310 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe