PubChemLite - Tracylglycerol(20:3/24:1/20:3n6) (C67H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)63-72-66(69)60-57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3/h17,20,25-30,38-39,41-42,48,51,64H,4-16,18-19,21-24,31-37,40,43-47,49-50,52-63H2,1-3H3/b20-17-,28-25-,29-26-,30-27-,41-38-,42-39-,51-48-/t64-/m1/s1

InChIKey

ODCOAIAJSRXCTB-BYZAYUELSA-N

Compound name

[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (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]+	1017.8845	348.2
[M+Na]+	1039.8664	348.8
[M+NH4]+	1034.9110	350.0
[M+K]+	1055.8404	354.0
[M-H]-	1015.8699	330.9
[M+Na-2H]-	1037.8519	340.7
[M]+	1016.8767	345.1
[M]-	1016.8777	345.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.8845

348.2

[M+Na]+

1039.8664

348.8

[M+NH4]+

1034.9110

350.0

[M+K]+

1055.8404

354.0

[M-H]-

1015.8699

330.9

[M+Na-2H]-

1037.8519

340.7

[M]+

1016.8767

345.1

[M]-

1016.8777

345.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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