CID 5283458

Chembl77801

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C(C)C)C(=O)NCCO

InChI

InChI=1S/C25H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(23(2)3)25(28)26-21-22-27/h8-9,11-12,14-15,17-18,23-24,27H,4-7,10,13,16,19-22H2,1-3H3,(H,26,28)/b9-8-,12-11-,15-14-,18-17-

InChIKey

HRUFJXCYLZUGDU-GKFVBPDJSA-N

Compound name

(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-2-propan-2-ylicosa-5,8,11,14-tetraenamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 389.32938 Da
Monoisotopic Mass: 6.7
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]+	390.33666	209.8
[M+Na]+	412.31860	208.9
[M-H]-	388.32210	205.5
[M+NH4]+	407.36320	213.8
[M+K]+	428.29254	202.3
[M+H-H2O]+	372.32664	202.1
[M+HCOO]-	434.32758	220.0
[M+CH3COO]-	448.34323	225.2
[M+Na-2H]-	410.30405	202.9
[M]+	389.32883	212.5
[M]-	389.32993	212.5

Literature stripe

Patent stripe