CID 5283197

Methyl 6-hydroperoxy-4,8,11,14,17-eicosapentaenoate

Structural Information

Molecular Formula
C21H32O4
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CC(/C=C\CCC(=O)OC)OO
InChI
InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25-23)18-15-16-19-21(22)24-2/h4-5,7-8,10-11,13-15,18,20,23H,3,6,9,12,16-17,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,18-15-
InChIKey
FLFGTTDEJGTDGY-BTMOMFKHSA-N
Compound name
methyl (4Z,8Z,11Z,14Z,17Z)-6-hydroperoxyicosa-4,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 191.5
[M+Na]+ 371.21929 193.7
[M-H]- 347.22279 188.0
[M+NH4]+ 366.26389 204.0
[M+K]+ 387.19323 188.0
[M+H-H2O]+ 331.22733 184.7
[M+HCOO]- 393.22827 209.1
[M+CH3COO]- 407.24392 210.0
[M+Na-2H]- 369.20474 187.9
[M]+ 348.22952 196.4
[M]- 348.23062 196.4
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.