PubChemLite - Tracylglycerol(24:1/20:3n6/24:1) (C71H128O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-42-45-48-51-54-57-60-63-69(72)75-66-68(77-71(74)65-62-59-56-53-50-47-44-39-30-27-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,44,47,68H,4-17,19-20,22-24,31-43,45-46,48-67H2,1-3H3/b21-18-,28-25-,29-26-,30-27-,47-44-

InChIKey

RXAVSLVLSNEBOO-JLMRWRGNSA-N

Compound name

[2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate

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]+	1077.9784	362.9
[M+Na]+	1099.9603	362.2
[M+NH4]+	1095.0049	364.6
[M+K]+	1115.9343	368.5
[M-H]-	1075.9638	342.9
[M+Na-2H]-	1097.9458	353.5
[M]+	1076.9706	359.0
[M]-	1076.9716	359.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1077.9784

362.9

[M+Na]+

1099.9603

362.2

[M+NH4]+

1095.0049

364.6

[M+K]+

1115.9343

368.5

[M-H]-

1075.9638

342.9

[M+Na-2H]-

1097.9458

353.5

[M]+

1076.9706

359.0

[M]-

1076.9716

359.0

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

Tracylglycerol(24:1/20:3n6/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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