CID 91820193

(7s,17s)-17-hydroxy-7-hydroperoxydocosahexaenoate

Structural Information

Molecular Formula
C22H32O5
SMILES
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CCC(=O)O)OO)O
InChI
InChI=1S/C22H32O5/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(27-26)18-13-9-14-19-22(24)25/h3,5-13,16-17,20-21,23,26H,2,4,14-15,18-19H2,1H3,(H,24,25)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1
InChIKey
CEMNNVWBEJGCOI-XGTWDWJNSA-N
Compound name
(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7-hydroperoxy-17-hydroxydocosa-4,8,10,13,15,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

376.22498 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.232256 197.9
[M+Na]+ 399.214198 198.8
[M-H]- 375.217704 191.4
[M+NH4]+ 394.258803 193.0
[M+K]+ 415.188138 191.6
[M+H-H2O]+ 359.222240 191.3
[M+HCOO]- 421.223181 201.7
[M+CH3COO]- 435.238831 210.3
[M+Na-2H]- 397.199646 191.7
[M]+ 376.22443142 199.3
[M]- 376.22552858 199.3
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.