PubChemLite - Oleyl arachidonate (C38H66O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C38H66O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30H,3-10,12,14-16,21,23,25-27,29,31-37H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,30-28-

InChIKey

JHFDJRJMMSRXPU-JBEPULLTSA-N

Compound name

[(Z)-octadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	555.51358	250.1
[M+Na]+	577.49552	258.1
[M-H]-	553.49902	233.6
[M+NH4]+	572.54012	250.0
[M+K]+	593.46946	257.9
[M+H-H2O]+	537.50356	249.6
[M+HCOO]-	599.50450	260.7
[M+CH3COO]-	613.52015	257.7
[M+Na-2H]-	575.48097	235.4
[M]+	554.50575	249.7
[M]-	554.50685	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.51358

250.1

[M+Na]+

577.49552

258.1

[M-H]-

553.49902

233.6

[M+NH4]+

572.54012

250.0

[M+K]+

593.46946

257.9

[M+H-H2O]+

537.50356

249.6

[M+HCOO]-

599.50450

260.7

[M+CH3COO]-

613.52015

257.7

[M+Na-2H]-

575.48097

235.4

[M]+

554.50575

249.7

[M]-

554.50685

249.7

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

Oleyl arachidonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe