PubChemLite - Tracylglycerol(22:0/15:0/20:3n6) (C60H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-37-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,33,35,57H,4-16,18-19,21-25,27,29-32,34,36-56H2,1-3H3/b20-17-,28-26-,35-33-/t57-/m1/s1

InChIKey

PVKACKMRCWJYNC-DMLPEXGNSA-N

Compound name

[(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-pentadecanoyloxypropyl] docosanoate

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]+	927.83754	327.4
[M+Na]+	949.81948	331.4
[M-H]-	925.82298	310.2
[M+NH4]+	944.86408	335.1
[M+K]+	965.79342	341.3
[M+H-H2O]+	909.82752	327.4
[M+HCOO]-	971.82846	323.1
[M+CH3COO]-	985.84411	323.2
[M+Na-2H]-	947.80493	304.8
[M]+	926.82971	329.3
[M]-	926.83081	329.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.83754

327.4

[M+Na]+

949.81948

331.4

[M-H]-

925.82298

310.2

[M+NH4]+

944.86408

335.1

[M+K]+

965.79342

341.3

[M+H-H2O]+

909.82752

327.4

[M+HCOO]-

971.82846

323.1

[M+CH3COO]-

985.84411

323.2

[M+Na-2H]-

947.80493

304.8

[M]+

926.82971

329.3

[M]-

926.83081

329.3

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

Tracylglycerol(22:0/15:0/20:3n6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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