PubChemLite - Diacylglycerol(18:4/0:0/18:4) (C39H60O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C39H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37,40H,3-4,9-10,15-16,21-22,27-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-

InChIKey

YKVIEUHHXZMBMH-CKKCRWTASA-N

Compound name

[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-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]+	609.45138	251.0
[M+Na]+	631.43332	254.8
[M+NH4]+	626.47792	251.4
[M+K]+	647.40726	254.5
[M-H]-	607.43682	241.4
[M+Na-2H]-	629.41877	252.3
[M]+	608.44355	249.2
[M]-	608.44465	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.45138

251.0

[M+Na]+

631.43332

254.8

[M+NH4]+

626.47792

251.4

[M+K]+

647.40726

254.5

[M-H]-

607.43682

241.4

[M+Na-2H]-

629.41877

252.3

[M]+

608.44355

249.2

[M]-

608.44465

249.2

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

Diacylglycerol(18:4/0:0/18:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe