CID 133082733

Epeleuton

Structural Information

Molecular Formula
C22H34O3
SMILES
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OCC)O
InChI
InChI=1S/C22H34O3/c1-3-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20-22(24)25-4-2/h5-7,10-13,15-16,19,21,23H,3-4,8-9,14,17-18,20H2,1-2H3/b7-6-,12-10-,13-11-,15-5-,19-16+/t21-/m0/s1
InChIKey
DJYKWMOPVZGTRJ-PILRRHKESA-N
Compound name
ethyl (5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

152
Patents

346.2508 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 193.8
[M+Na]+ 369.24002 199.8
[M+NH4]+ 364.28462 193.4
[M+K]+ 385.21396 192.0
[M-H]- 345.24352 189.7
[M+Na-2H]- 367.22547 191.3
[M]+ 346.25025 192.8
[M]- 346.25135 192.8
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