CID 52921895

5s,6-ep-18s-hepe

Structural Information

Molecular Formula
C20H28O4
SMILES
CC[C@@H](/C=C/C=C\C/C=C\C=C\C=C\[C@@H]1[C@@H](O1)CCCC(=O)O)O
InChI
InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19-/m0/s1
InChIKey
ZPAJZAMPZXISSE-RXTGXWMYSA-N
Compound name
4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12
Patents

332.19876 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 182.0
[M+Na]+ 355.187978 187.2
[M-H]- 331.191484 183.0
[M+NH4]+ 350.232583 189.0
[M+K]+ 371.161918 180.2
[M+H-H2O]+ 315.196020 175.0
[M+HCOO]- 377.196961 197.9
[M+CH3COO]- 391.212611 207.4
[M+Na-2H]- 353.173426 179.9
[M]+ 332.19821142 187.0
[M]- 332.19930858 187.0
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.