PubChemLite - Tracylglycerol(18:2/22:0/18:2) (C61H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h17-18,20-21,26-27,32-33,58H,4-16,19,22-25,28-31,34-57H2,1-3H3/b20-17-,21-18-,32-26-,33-27-

InChIKey

CVWPTSPATKBGFJ-FCWOHNRGSA-N

Compound name

1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-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]+	939.83754	335.0
[M+Na]+	961.81948	334.8
[M+NH4]+	956.86408	337.0
[M+K]+	977.79342	339.4
[M-H]-	937.82298	317.3
[M+Na-2H]-	959.80493	328.1
[M]+	938.82971	331.4
[M]-	938.83081	331.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

939.83754

335.0

[M+Na]+

961.81948

334.8

[M+NH4]+

956.86408

337.0

[M+K]+

977.79342

339.4

[M-H]-

937.82298

317.3

[M+Na-2H]-

959.80493

328.1

[M]+

938.82971

331.4

[M]-

938.83081

331.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe