CID 133082733

Epeleuton

Structural Information

Molecular Formula

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

4
Annotation Hits: 1
References: 152
Patents: 346.2508 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.25808	193.2
[M+Na]+	369.24002	195.1
[M-H]-	345.24352	189.6
[M+NH4]+	364.28462	205.9
[M+K]+	385.21396	188.6
[M+H-H2O]+	329.24806	186.5
[M+HCOO]-	391.24900	210.3
[M+CH3COO]-	405.26465	211.0
[M+Na-2H]-	367.22547	189.1
[M]+	346.25025	197.0
[M]-	346.25135	197.0

Literature stripe

Patent stripe