PubChemLite - Tracylglycerol(18:0/24:0/22:2) (C67H126O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,64H,4-16,18-19,21-25,27-28,30-63H2,1-3H3/b20-17-,29-26-/t64-/m0/s1

InChIKey

ZKOCMQHOKBZYIX-DFNVNBPLSA-N

Compound name

[(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-octadecanoyloxypropan-2-yl] tetracosanoate

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]+	1027.9627	349.0
[M+Na]+	1049.9446	351.4
[M-H]-	1025.9481	328.6
[M+NH4]+	1044.9892	356.5
[M+K]+	1065.9186	364.5
[M+H-H2O]+	1009.9527	348.5
[M+HCOO]-	1071.9536	341.5
[M+CH3COO]-	1085.9693	340.4
[M+Na-2H]-	1047.9301	323.7
[M]+	1026.9549	352.2
[M]-	1026.9559	352.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1027.9627

349.0

[M+Na]+

1049.9446

351.4

[M-H]-

1025.9481

328.6

[M+NH4]+

1044.9892

356.5

[M+K]+

1065.9186

364.5

[M+H-H2O]+

1009.9527

348.5

[M+HCOO]-

1071.9536

341.5

[M+CH3COO]-

1085.9693

340.4

[M+Na-2H]-

1047.9301

323.7

[M]+

1026.9549

352.2

[M]-

1026.9559

352.2

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

Tracylglycerol(18:0/24:0/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe