CID 5282835

3e,9z,12z,15z-octadecatetraenoic acid

Structural Information

Molecular Formula
C18H28O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCC/C=C/CC(=O)O
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,16-15+
InChIKey
JNIPNHCEUZIVID-BPJKAVOUSA-N
Compound name
(3E,9Z,12Z,15Z)-octadeca-3,9,12,15-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

276.20892 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 173.3
[M+Na]+ 299.198138 176.7
[M-H]- 275.201644 170.4
[M+NH4]+ 294.242743 188.9
[M+K]+ 315.172078 170.8
[M+H-H2O]+ 259.206180 167.3
[M+HCOO]- 321.207121 192.3
[M+CH3COO]- 335.222771 198.5
[M+Na-2H]- 297.183586 172.4
[M]+ 276.20837142 175.7
[M]- 276.20946858 175.7
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