CID 139291710

Chebi:145034

Structural Information

Molecular Formula
C21H34O5
SMILES
COC(=O)CCC/C=C\C/C=C\C=C\C(C/C=C\CCCCCO)OO
InChI
InChI=1S/C21H34O5/c1-25-21(23)18-14-10-5-3-2-4-8-12-16-20(26-24)17-13-9-6-7-11-15-19-22/h3-5,8-9,12-13,16,20,22,24H,2,6-7,10-11,14-15,17-19H2,1H3/b5-3-,8-4-,13-9-,16-12+
InChIKey
HUFUYTHLHNPQBR-JGGWLCIRSA-N
Compound name
methyl (5Z,8Z,10E,14Z)-12-hydroperoxy-20-hydroxyicosa-5,8,10,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.24063 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 195.9
[M+Na]+ 389.22985 200.4
[M+NH4]+ 384.27445 197.7
[M+K]+ 405.20379 198.2
[M-H]- 365.23335 190.4
[M+Na-2H]- 387.21530 192.2
[M]+ 366.24008 194.1
[M]- 366.24118 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

No patent data available for this compound.