CID 6442740

17-hete

Structural Information

Molecular Formula
C20H32O3
SMILES
CCCC(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-
InChIKey
OPPIPPRXLIDJKN-JPURVOHMSA-N
Compound name
(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

54
Patents

320.23514 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 186.3
[M+Na]+ 343.22436 188.1
[M-H]- 319.22786 181.5
[M+NH4]+ 338.26896 199.2
[M+K]+ 359.19830 181.7
[M+H-H2O]+ 303.23240 179.9
[M+HCOO]- 365.23334 202.2
[M+CH3COO]- 379.24899 204.7
[M+Na-2H]- 341.20981 182.5
[M]+ 320.23459 188.2
[M]- 320.23569 188.2
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