PubChemLite - Leukotriene b4 ethanolamide (C22H37NO4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)NCCO)O)O

InChI

InChI=1S/C22H37NO4/c1-2-3-4-5-6-9-13-20(25)14-10-7-8-11-15-21(26)16-12-17-22(27)23-18-19-24/h6-11,14-15,20-21,24-26H,2-5,12-13,16-19H2,1H3,(H,23,27)/b8-7+,9-6-,14-10+,15-11-/t20-,21-/m1/s1

InChIKey

DQLVVNIINUTUIU-XLFGVTECSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-(2-hydroxyethyl)icosa-6,8,10,14-tetraenamide

Related CIDs

2D Structure

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]+	380.27953	202.1
[M+Na]+	402.26147	201.4
[M-H]-	378.26497	195.5
[M+NH4]+	397.30607	201.8
[M+K]+	418.23541	195.0
[M+H-H2O]+	362.26951	194.9
[M+HCOO]-	424.27045	209.1
[M+CH3COO]-	438.28610	215.6
[M+Na-2H]-	400.24692	195.9
[M]+	379.27170	202.7
[M]-	379.27280	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.27953

202.1

[M+Na]+

402.26147

201.4

[M-H]-

378.26497

195.5

[M+NH4]+

397.30607

201.8

[M+K]+

418.23541

195.0

[M+H-H2O]+

362.26951

194.9

[M+HCOO]-

424.27045

209.1

[M+CH3COO]-

438.28610

215.6

[M+Na-2H]-

400.24692

195.9

[M]+

379.27170

202.7

[M]-

379.27280

202.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Leukotriene b4 ethanolamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe