CID 556196

7,10,13-hexadecatrienoic acid methyl ester

Structural Information

Molecular Formula
C17H28O2
SMILES
CCC=CCC=CCC=CCCCCCC(=O)OC
InChI
InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11H,3,6,9,12-16H2,1-2H3
InChIKey
DUOCBVNCDAEWTB-UHFFFAOYSA-N
Compound name
methyl hexadeca-7,10,13-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

264.20892 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.216196 169.9
[M+Na]+ 287.198138 173.9
[M-H]- 263.201644 168.6
[M+NH4]+ 282.242743 186.9
[M+K]+ 303.172078 169.8
[M+H-H2O]+ 247.206180 163.8
[M+HCOO]- 309.207121 190.5
[M+CH3COO]- 323.222771 198.9
[M+Na-2H]- 285.183586 170.1
[M]+ 264.20837142 174.6
[M]- 264.20946858 174.6
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