Tracylglycerol(16:0/22:4/24:0) (C65H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,33,36,41,44,62H,4-16,18-19,21-25,27,29-32,34-35,37-40,42-43,45-61H2,1-3H3/b20-17-,28-26-,36-33-,44-41-/t62-/m0/s1

InChIKey

GLISFJPYRFCNQK-ARQZXAHOSA-N

Compound name

[(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 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]+	995.900076	339.4
[M+Na]+	1017.882018	343.3
[M-H]-	993.885524	321.2
[M+NH4]+	1012.926623	347.4
[M+K]+	1033.855958	354.6
[M+H-H2O]+	977.890060	339.1
[M+HCOO]-	1039.891001	334.2
[M+CH3COO]-	1053.906651	334.1
[M+Na-2H]-	1015.867466	315.6
[M]+	994.89225142	341.8
[M]-	994.89334858	341.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

995.900076

339.4

[M+Na]+

1017.882018

343.3

[M-H]-

993.885524

321.2

[M+NH4]+

1012.926623

347.4

[M+K]+

1033.855958

354.6

[M+H-H2O]+

977.890060

339.1

[M+HCOO]-

1039.891001

334.2

[M+CH3COO]-

1053.906651

334.1

[M+Na-2H]-

1015.867466

315.6

[M]+

994.89225142

341.8

[M]-

994.89334858

341.8

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

Tracylglycerol(16:0/22:4/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe