CID 91819837

4,5-epoxy-17r-hydroxy-docosahexaenoate

Structural Information

Molecular Formula
C22H30O4
SMILES
CC/C=C\C[C@H](/C=C/C=C\C/C=C\C=C\C=C\C1C(O1)CCC(=O)O)O
InChI
InChI=1S/C22H30O4/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20-21(26-20)17-18-22(24)25/h3-4,6-13,15-16,19-21,23H,2,5,14,17-18H2,1H3,(H,24,25)/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20?,21?/m1/s1
InChIKey
JQSJFHDWAHTRSL-NMDACHMWSA-N
Compound name
3-[3-[(1E,3E,5Z,8Z,10E,12R,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3
Patents

358.21442 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 189.1
[M+Na]+ 381.20364 193.9
[M-H]- 357.20714 189.8
[M+NH4]+ 376.24824 195.1
[M+K]+ 397.17758 185.8
[M+H-H2O]+ 341.21168 182.0
[M+HCOO]- 403.21262 204.6
[M+CH3COO]- 417.22827 211.8
[M+Na-2H]- 379.18909 186.1
[M]+ 358.21387 194.2
[M]- 358.21497 194.2
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.