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]+ 367.247906 195.8
[M+Na]+ 389.229848 197.0
[M-H]- 365.233354 190.7
[M+NH4]+ 384.274453 195.5
[M+K]+ 405.203788 191.6
[M+H-H2O]+ 349.237890 188.8
[M+HCOO]- 411.238831 206.9
[M+CH3COO]- 425.254481 211.0
[M+Na-2H]- 387.215296 191.8
[M]+ 366.24008142 200.9
[M]- 366.24117858 200.9
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.