CID 5312835

9-hydroxy-10e,14z-octadecadien-12-ynoic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
CCC/C=C\C#C/C=C/C(CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b5-4-,14-11+
InChIKey
DFVZVNJGUDAZDP-UZWKOAOVSA-N
Compound name
(10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

292.20386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 174.1
[M+Na]+ 315.19308 179.1
[M-H]- 291.19658 169.8
[M+NH4]+ 310.23768 186.8
[M+K]+ 331.16702 173.8
[M+H-H2O]+ 275.20112 162.4
[M+HCOO]- 337.20206 185.6
[M+CH3COO]- 351.21771 204.9
[M+Na-2H]- 313.17853 171.5
[M]+ 292.20331 170.7
[M]- 292.20441 170.7
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