CID 9883013

31450-14-3

Structural Information

Molecular Formula
C20H34O2
SMILES
CCCCC/C=C\C/C=C\C/C=C\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/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3/b9-8-,12-11-,15-14-
InChIKey
MJLYTDAIYLGSRZ-ORZIMQNZSA-N
Compound name
ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

306.2559 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.26318 183.5
[M+Na]+ 329.24512 186.2
[M-H]- 305.24862 181.5
[M+NH4]+ 324.28972 198.7
[M+K]+ 345.21906 181.3
[M+H-H2O]+ 289.25316 176.7
[M+HCOO]- 351.25410 203.0
[M+CH3COO]- 365.26975 207.9
[M+Na-2H]- 327.23057 182.0
[M]+ 306.25535 189.3
[M]- 306.25645 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

literature stripe

Patent stripe

patents stripe