CID 13198537

(13r)-hydroxy-(14s,15s)-epoxyicosa-(5z,8z,11z)-trienoic acid

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC[C@H]1[C@@H](O1)[C@@H](/C=C\C/C=C\C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/b7-5-,8-6-,14-12-/t17-,18+,20+/m1/s1
InChIKey
FMRVHRPEVIVXKX-ZJIVTKJASA-N
Compound name
(5Z,8Z,11Z,13R)-13-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.237346 183.8
[M+Na]+ 359.219288 188.3
[M-H]- 335.222794 184.7
[M+NH4]+ 354.263893 190.7
[M+K]+ 375.193228 182.5
[M+H-H2O]+ 319.227330 176.7
[M+HCOO]- 381.228271 199.4
[M+CH3COO]- 395.243921 210.1
[M+Na-2H]- 357.204736 181.8
[M]+ 336.22952142 190.4
[M]- 336.23061858 190.4
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.