CID 53394622

Ethyl octadeca-5,9,12-trienoate

Structural Information

Molecular Formula
C20H34O2
SMILES
CCCCCC=CCC=CCCC=CCCCC(=O)OCC
InChI
InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,15-16H,3-7,10,13-14,17-19H2,1-2H3
InChIKey
VNRWOSFYACMRHX-UHFFFAOYSA-N
Compound name
ethyl octadeca-5,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.2559 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.263176 183.5
[M+Na]+ 329.245118 186.2
[M-H]- 305.248624 181.5
[M+NH4]+ 324.289723 198.7
[M+K]+ 345.219058 181.3
[M+H-H2O]+ 289.253160 176.7
[M+HCOO]- 351.254101 203.0
[M+CH3COO]- 365.269751 207.9
[M+Na-2H]- 327.230566 182.0
[M]+ 306.25535142 189.3
[M]- 306.25644858 189.3
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

No patent data available for this compound.