CID 60060294

Chebi:137546

Structural Information

Molecular Formula
C20H32O5
SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O)OO
InChI
InChI=1S/C20H32O5/c1-2-3-9-15-19(25-24)16-11-8-6-4-5-7-10-13-18(21)14-12-17-20(22)23/h5-8,10-11,13,16,18-19,21,24H,2-4,9,12,14-15,17H2,1H3,(H,22,23)/b7-5-,8-6-,13-10+,16-11+/t18-,19+/m1/s1
InChIKey
WILWDBJHNLQDON-WZXFMMTGSA-N
Compound name
(5S,6E,8Z,11Z,13E,15S)-15-hydroperoxy-5-hydroxyicosa-6,8,11,13-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

352.22498 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.23226 192.1
[M+Na]+ 375.21420 193.1
[M-H]- 351.21770 185.9
[M+NH4]+ 370.25880 189.3
[M+K]+ 391.18814 187.6
[M+H-H2O]+ 335.22224 185.6
[M+HCOO]- 397.22318 197.7
[M+CH3COO]- 411.23883 207.1
[M+Na-2H]- 373.19965 186.8
[M]+ 352.22443 194.4
[M]- 352.22553 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

patents stripe