PubChemLite - Tracylglycerol(22:4/16:1/22:4) (C63H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,31-34,38-41,60H,4-15,18,22-23,29-30,35-37,42-59H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-,40-38-,41-39-

InChIKey

QSAZQWUZAGCDBS-FFGARABISA-N

Compound name

[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	957.79054	332.6
[M+Na]+	979.77248	334.4
[M+NH4]+	974.81708	334.5
[M+K]+	995.74642	338.6
[M-H]-	955.77598	318.1
[M+Na-2H]-	977.75793	327.1
[M]+	956.78271	330.3
[M]-	956.78381	330.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

957.79054

332.6

[M+Na]+

979.77248

334.4

[M+NH4]+

974.81708

334.5

[M+K]+

995.74642

338.6

[M-H]-

955.77598

318.1

[M+Na-2H]-

977.75793

327.1

[M]+

956.78271

330.3

[M]-

956.78381

330.3

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

Tracylglycerol(22:4/16:1/22:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe