CID 5282839

9,12,15,17-octadecatetraenoic acid

Structural Information

Molecular Formula
C18H28O2
SMILES
C=C/C=C/C/C=C/C/C=C/CCCCCCCC(=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/h2-4,6-7,9-10H,1,5,8,11-17H2,(H,19,20)/b4-3+,7-6+,10-9+
InChIKey
NHYXSSAHTBZUIJ-IUQGRGSQSA-N
Compound name
(9E,12E,15E)-octadeca-9,12,15,17-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

276.20892 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 173.1
[M+Na]+ 299.198138 176.4
[M-H]- 275.201644 170.1
[M+NH4]+ 294.242743 188.6
[M+K]+ 315.172078 170.5
[M+H-H2O]+ 259.206180 167.0
[M+HCOO]- 321.207121 192.0
[M+CH3COO]- 335.222771 199.1
[M+Na-2H]- 297.183586 172.2
[M]+ 276.20837142 175.5
[M]- 276.20946858 175.5
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