PubChemLite - Tracylglycerol(22:4/14:1/22:4) (C61H100O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-38-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-20,24-27,30-33,36-37,39-40,58H,4-14,21-23,28-29,34-35,38,41-57H2,1-3H3/b18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,39-36-,40-37-

InChIKey

VBLMYCUIFHHLRZ-DOMQSVTASA-N

Compound name

[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(Z)-tetradec-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]+	929.75928	319.6
[M+Na]+	951.74122	327.1
[M-H]-	927.74472	307.0
[M+NH4]+	946.78582	329.2
[M+K]+	967.71516	334.5
[M+H-H2O]+	911.74926	319.8
[M+HCOO]-	973.75020	320.0
[M+CH3COO]-	987.76585	319.8
[M+Na-2H]-	949.72667	299.6
[M]+	928.75145	320.3
[M]-	928.75255	320.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.75928

319.6

[M+Na]+

951.74122

327.1

[M-H]-

927.74472

307.0

[M+NH4]+

946.78582

329.2

[M+K]+

967.71516

334.5

[M+H-H2O]+

911.74926

319.8

[M+HCOO]-

973.75020

320.0

[M+CH3COO]-

987.76585

319.8

[M+Na-2H]-

949.72667

299.6

[M]+

928.75145

320.3

[M]-

928.75255

320.3

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

Tracylglycerol(22:4/14:1/22:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe