PubChemLite - Linoleyl arachidonate (C38H64O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H64O2/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/h11-14,17-20,22,24,28,30H,3-10,15-16,21,23,25-27,29,31-37H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-

InChIKey

BMVIOBOTDSTLAP-BAGCZXHXSA-N

Compound name

[(9Z,12Z)-octadeca-9,12-dienyl] (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]+	553.49794	248.1
[M+Na]+	575.47988	256.8
[M-H]-	551.48338	232.5
[M+NH4]+	570.52448	248.4
[M+K]+	591.45382	256.1
[M+H-H2O]+	535.48792	247.7
[M+HCOO]-	597.48886	259.6
[M+CH3COO]-	611.50451	256.4
[M+Na-2H]-	573.46533	234.0
[M]+	552.49011	247.6
[M]-	552.49121	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.49794

248.1

[M+Na]+

575.47988

256.8

[M-H]-

551.48338

232.5

[M+NH4]+

570.52448

248.4

[M+K]+

591.45382

256.1

[M+H-H2O]+

535.48792

247.7

[M+HCOO]-

597.48886

259.6

[M+CH3COO]-

611.50451

256.4

[M+Na-2H]-

573.46533

234.0

[M]+

552.49011

247.6

[M]-

552.49121

247.6

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

Linoleyl arachidonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe