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]+ 377.23226 197.9
[M+Na]+ 399.21420 198.8
[M-H]- 375.21770 191.4
[M+NH4]+ 394.25880 193.0
[M+K]+ 415.18814 191.6
[M+H-H2O]+ 359.22224 191.3
[M+HCOO]- 421.22318 201.7
[M+CH3COO]- 435.23883 210.3
[M+Na-2H]- 397.19965 191.7
[M]+ 376.22443 199.3
[M]- 376.22553 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.