PubChemLite - Tracylglycerol(14:0/22:6/14:0) (C53H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3/h7,10,16,19,23-24,26-27,29,32,38,41,50H,4-6,8-9,11-15,17-18,20-22,25,28,30-31,33-37,39-40,42-49H2,1-3H3/b10-7-,19-16-,24-23-,27-26-,32-29-,41-38-

InChIKey

MOJPINCPRSTPNA-OJMUMCIQSA-N

Compound name

1,3-di(tetradecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	823.68105	306.0
[M+Na]+	845.66299	307.5
[M+NH4]+	840.70759	308.1
[M+K]+	861.63693	310.3
[M-H]-	821.66649	292.4
[M+Na-2H]-	843.64844	302.4
[M]+	822.67322	303.5
[M]-	822.67432	303.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.68105

306.0

[M+Na]+

845.66299

307.5

[M+NH4]+

840.70759

308.1

[M+K]+

861.63693

310.3

[M-H]-

821.66649

292.4

[M+Na-2H]-

843.64844

302.4

[M]+

822.67322

303.5

[M]-

822.67432

303.5

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

Tracylglycerol(14:0/22:6/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe