CID 5283211

Hepoxilin a3

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC/C=C\C[C@H]1[C@@H](O1)/C=C/C(C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1
InChIKey
SGTUOBURCVMACZ-SEVPPISGSA-N
Compound name
(5Z,9E)-8-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

91
References

105
Patents

336.23007 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 181.5
[M+Na]+ 359.21929 189.4
[M+NH4]+ 354.26389 185.5
[M+K]+ 375.19323 185.5
[M-H]- 335.22279 186.9
[M+Na-2H]- 357.20474 182.6
[M]+ 336.22952 184.7
[M]- 336.23062 184.7
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