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]+ 349.237346 191.5
[M+Na]+ 371.219288 193.7
[M-H]- 347.222794 188.0
[M+NH4]+ 366.263893 204.0
[M+K]+ 387.193228 188.0
[M+H-H2O]+ 331.227330 184.7
[M+HCOO]- 393.228271 209.1
[M+CH3COO]- 407.243921 210.0
[M+Na-2H]- 369.204736 187.9
[M]+ 348.22952142 196.4
[M]- 348.23061858 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.