CID 9831415

Ethyl icosapentate

Structural Information

Molecular Formula
C22H34O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
InChI
InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKey
SSQPWTVBQMWLSZ-AAQCHOMXSA-N
Compound name
ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

463
References

9191
Patents

330.2559 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.26318 189.1
[M+Na]+ 353.24512 191.7
[M-H]- 329.24862 186.9
[M+NH4]+ 348.28972 203.3
[M+K]+ 369.21906 185.1
[M+H-H2O]+ 313.25316 182.2
[M+HCOO]- 375.25410 208.4
[M+CH3COO]- 389.26975 210.9
[M+Na-2H]- 351.23057 186.7
[M]+ 330.25535 194.1
[M]- 330.25645 194.1
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