CID 145864728

Chebi:145837

Structural Information

Molecular Formula
C20H32O5
SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](CCCC(=O)O)OO)O
InChI
InChI=1S/C20H32O5/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(25-24)16-12-17-20(22)23/h6-11,14-15,18-19,21,24H,2-5,12-13,16-17H2,1H3,(H,22,23)/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1
InChIKey
BAKYVWYMXUCYFS-RYYHSVJXSA-N
Compound name
(5S,6E,8Z,10E,12S,14Z)-5-hydroperoxy-12-hydroxyicosa-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.22498 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.232256 192.1
[M+Na]+ 375.214198 193.1
[M-H]- 351.217704 185.9
[M+NH4]+ 370.258803 189.3
[M+K]+ 391.188138 187.6
[M+H-H2O]+ 335.222240 185.6
[M+HCOO]- 397.223181 197.7
[M+CH3COO]- 411.238831 207.1
[M+Na-2H]- 373.199646 186.8
[M]+ 352.22443142 194.4
[M]- 352.22552858 194.4
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.