PubChemLite - Tracylglycerol(20:3n6/20:0/20:3n6) (C63H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,34-35,37-38,60H,4-15,18,21-24,27,30-33,36,39-59H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,37-34-,38-35-

InChIKey

ZMJSZQBPVUGYMY-KUCWVPRQSA-N

Compound name

1,3-bis[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy]propan-2-yl icosanoate

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]+	963.83754	337.7
[M+Na]+	985.81948	338.3
[M+NH4]+	980.86408	339.6
[M+K]+	1001.7934	342.9
[M-H]-	961.82298	320.9
[M+Na-2H]-	983.80493	331.1
[M]+	962.82971	334.6
[M]-	962.83081	334.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.83754

337.7

[M+Na]+

985.81948

338.3

[M+NH4]+

980.86408

339.6

[M+K]+

1001.7934

342.9

[M-H]-

961.82298

320.9

[M+Na-2H]-

983.80493

331.1

[M]+

962.82971

334.6

[M]-

962.83081

334.6

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

Tracylglycerol(20:3n6/20:0/20:3n6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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