Edasalonexent (C31H42N2O3)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

JQLBBYLGWHUHRW-KUBAVDMBSA-N

Compound name

N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2-hydroxybenzamide

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]+	491.326826	230.0
[M+Na]+	513.308768	228.8
[M-H]-	489.312274	228.6
[M+NH4]+	508.353373	235.7
[M+K]+	529.282708	218.8
[M+H-H2O]+	473.316810	220.1
[M+HCOO]-	535.317751	247.9
[M+CH3COO]-	549.333401	242.2
[M+Na-2H]-	511.294216	224.0
[M]+	490.31900142	231.5
[M]-	490.32009858	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.326826

230.0

[M+Na]+

513.308768

228.8

[M-H]-

489.312274

228.6

[M+NH4]+

508.353373

235.7

[M+K]+

529.282708

218.8

[M+H-H2O]+

473.316810

220.1

[M+HCOO]-

535.317751

247.9

[M+CH3COO]-

549.333401

242.2

[M+Na-2H]-

511.294216

224.0

[M]+

490.31900142

231.5

[M]-

490.32009858

231.5

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

Edasalonexent

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe