PubChemLite - Tracylglycerol(20:2/22:0/18:4) (C63H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29,34,40,43,60H,4-8,10-11,13-16,19,22-25,28,30-33,35-39,41-42,44-59H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,34-27-,43-40-/t60-/m1/s1

InChIKey

XOYMYYRTVUGSGP-GRCDQXJASA-N

Compound name

[(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] 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]+	963.83754	337.7
[M+Na]+	985.81948	338.3
[M+NH4]+	980.86408	339.6
[M+K]+	1001.7934	342.9
[M-H]-	961.82298	320.9
[M+Na-2H]-	983.80493	331.1
[M]+	962.82971	334.6
[M]-	962.83081	334.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.83754

337.7

[M+Na]+

985.81948

338.3

[M+NH4]+

980.86408

339.6

[M+K]+

1001.7934

342.9

[M-H]-

961.82298

320.9

[M+Na-2H]-

983.80493

331.1

[M]+

962.82971

334.6

[M]-

962.83081

334.6

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

Tracylglycerol(20:2/22:0/18:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe