PubChemLite - Tracylglycerol(22:4/20:0/22:4) (C67H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=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/C67H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33-34,36-37,41-42,44-45,64H,4-15,18,21-24,27,30-32,35,38-40,43,46-63H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,36-33-,37-34-,44-41-,45-42-

InChIKey

SIMDIXBVBYTEOQ-HNPUCTCQSA-N

Compound name

[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-icosanoyloxypropyl] (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]+	1015.8688	337.5
[M+Na]+	1037.8507	343.4
[M-H]-	1013.8542	321.9
[M+NH4]+	1032.8953	346.7
[M+K]+	1053.8247	353.7
[M+H-H2O]+	997.85876	337.2
[M+HCOO]-	1059.8597	335.0
[M+CH3COO]-	1073.8754	335.2
[M+Na-2H]-	1035.8362	315.0
[M]+	1014.8610	339.4
[M]-	1014.8620	339.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1015.8688

337.5

[M+Na]+

1037.8507

343.4

[M-H]-

1013.8542

321.9

[M+NH4]+

1032.8953

346.7

[M+K]+

1053.8247

353.7

[M+H-H2O]+

997.85876

337.2

[M+HCOO]-

1059.8597

335.0

[M+CH3COO]-

1073.8754

335.2

[M+Na-2H]-

1035.8362

315.0

[M]+

1014.8610

339.4

[M]-

1014.8620

339.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe