PubChemLite - Diacylglycerol(24:0/0:0/20:3n6) (C47H86O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)O

InChI

InChI=1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-44-45(48)43-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,27,29,45,48H,3-11,13,15-17,19,21-26,28,30-44H2,1-2H3/b14-12-,20-18-,29-27-

InChIKey

VMDHAODKVOSPFM-HGIUEHSQSA-N

Compound name

[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] tetracosanoate

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]+	731.65478	289.2
[M+Na]+	753.63672	289.9
[M+NH4]+	748.68132	289.4
[M+K]+	769.61066	291.5
[M-H]-	729.64022	273.0
[M+Na-2H]-	751.62217	285.6
[M]+	730.64695	285.3
[M]-	730.64805	285.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.65478

289.2

[M+Na]+

753.63672

289.9

[M+NH4]+

748.68132

289.4

[M+K]+

769.61066

291.5

[M-H]-

729.64022

273.0

[M+Na-2H]-

751.62217

285.6

[M]+

730.64695

285.3

[M]-

730.64805

285.3

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

Diacylglycerol(24:0/0:0/20:3n6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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