CID 14309408

6-hydroxy-7,9-octadecadiynoic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
CCCCCCCCC#CC#CC(CCCCC(=O)O)O
InChI
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h17,19H,2-8,12-13,15-16H2,1H3,(H,20,21)
InChIKey
APWVQFPFWVNZPF-UHFFFAOYSA-N
Compound name
6-hydroxyoctadeca-7,9-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

292.20386 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 172.9
[M+Na]+ 315.19308 179.4
[M-H]- 291.19658 171.2
[M+NH4]+ 310.23768 182.4
[M+K]+ 331.16702 175.0
[M+H-H2O]+ 275.20112 159.1
[M+HCOO]- 337.20206 178.3
[M+CH3COO]- 351.21771 219.8
[M+Na-2H]- 313.17853 170.0
[M]+ 292.20331 166.6
[M]- 292.20441 166.6
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