CID 6450798

Ethyl stearidonate

Structural Information

Molecular Formula
C20H32O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC
InChI
InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-
InChIKey
RIDOSNBWMUADGT-AFSLFLIVSA-N
Compound name
ethyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

304.24023 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 181.8
[M+Na]+ 327.22945 184.9
[M-H]- 303.23295 180.0
[M+NH4]+ 322.27405 197.1
[M+K]+ 343.20339 179.4
[M+H-H2O]+ 287.23749 175.3
[M+HCOO]- 349.23843 201.6
[M+CH3COO]- 363.25408 206.4
[M+Na-2H]- 325.21490 180.4
[M]+ 304.23968 186.9
[M]- 304.24078 186.9
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