PubChemLite - Chembl421828 (C29H43NO2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)C(C1=CC=CC=C1)O

InChI

InChI=1S/C29H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(31)30-26(2)29(32)27-23-20-19-21-24-27/h7-8,10-11,13-14,16-17,19-21,23-24,26,29,32H,3-6,9,12,15,18,22,25H2,1-2H3,(H,30,31)/b8-7-,11-10-,14-13-,17-16-

InChIKey

CDKAMGZLXLOSQF-ZKWNWVNESA-N

Compound name

(5Z,8Z,11Z,14Z)-N-(1-hydroxy-1-phenylpropan-2-yl)icosa-5,8,11,14-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]+	438.33666	220.6
[M+Na]+	460.31860	219.0
[M-H]-	436.32210	219.2
[M+NH4]+	455.36320	228.6
[M+K]+	476.29254	210.9
[M+H-H2O]+	420.32664	211.4
[M+HCOO]-	482.32758	236.4
[M+CH3COO]-	496.34323	232.6
[M+Na-2H]-	458.30405	214.3
[M]+	437.32883	222.1
[M]-	437.32993	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.33666

220.6

[M+Na]+

460.31860

219.0

[M-H]-

436.32210

219.2

[M+NH4]+

455.36320

228.6

[M+K]+

476.29254

210.9

[M+H-H2O]+

420.32664

211.4

[M+HCOO]-

482.32758

236.4

[M+CH3COO]-

496.34323

232.6

[M+Na-2H]-

458.30405

214.3

[M]+

437.32883

222.1

[M]-

437.32993

222.1

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

Chembl421828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe