PubChemLite - Tracylglycerol(18:4/24:0/18:4) (C63H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26-27,34-35,40-41,43-44,60H,4-7,10,13-16,19,22-25,28-33,36-39,42,45-59H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,34-26-,35-27-,43-40-,44-41-

InChIKey

XBZRFWSSSDXNCN-YSTZOJCNSA-N

Compound name

1,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propan-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]+	959.80623	334.3
[M+Na]+	981.78817	335.7
[M+NH4]+	976.83277	336.3
[M+K]+	997.76211	340.0
[M-H]-	957.79167	319.1
[M+Na-2H]-	979.77362	328.5
[M]+	958.79840	331.8
[M]-	958.79950	331.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

959.80623

334.3

[M+Na]+

981.78817

335.7

[M+NH4]+

976.83277

336.3

[M+K]+

997.76211

340.0

[M-H]-

957.79167

319.1

[M+Na-2H]-

979.77362

328.5

[M]+

958.79840

331.8

[M]-

958.79950

331.8

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

Tracylglycerol(18:4/24:0/18:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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