CID 10041593

81187-21-5

Structural Information

Molecular Formula
C20H30O3
SMILES
CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+
InChIKey
MCRJLMXYVFDXLS-QGQBRVLBSA-N
Compound name
(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

211
Patents

318.21948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.226756 184.7
[M+Na]+ 341.208698 187.0
[M-H]- 317.212204 180.0
[M+NH4]+ 336.253303 197.7
[M+K]+ 357.182638 180.0
[M+H-H2O]+ 301.216740 178.5
[M+HCOO]- 363.217681 200.9
[M+CH3COO]- 377.233331 203.2
[M+Na-2H]- 339.194146 181.1
[M]+ 318.21893142 185.9
[M]- 318.22002858 185.9
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

patents stripe