CID 71668373

(8s,9s)-epoxy-(10r)-hydroxyicosa-(5z,11z,14z)-trienoate

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC/C=C\C/C=C\[C@@H]([C@@H]1[C@@H](O1)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-11-14-17(21)20-18(24-20)15-12-9-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17-,18-,20+/m0/s1
InChIKey
WWOUHSVXNYZFBQ-MCRRFWBCSA-N
Compound name
(Z)-7-[(2S,3R)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

4.3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.