CID 6443558

55968-21-3

Structural Information

Molecular Formula
C22H38O2
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC
InChI
InChI=1S/C22H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15H,3-7,10,13,16-21H2,1-2H3/b9-8-,12-11-,15-14-
InChIKey
XJXHWCQMUAZGAN-ORZIMQNZSA-N
Compound name
ethyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

334.28717 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.294446 192.4
[M+Na]+ 357.276388 194.2
[M-H]- 333.279894 190.0
[M+NH4]+ 352.320993 206.4
[M+K]+ 373.250328 188.8
[M+H-H2O]+ 317.284430 185.2
[M+HCOO]- 379.285371 211.3
[M+CH3COO]- 393.301021 213.9
[M+Na-2H]- 355.261836 189.8
[M]+ 334.28662142 198.9
[M]- 334.28771858 198.9
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