PubChemLite - Tracylglycerol(22:0/18:2/22:2) (C66H120O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C66H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,28,30,37,63H,4-15,17-18,20,22-23,26-27,29,31-36,38-62H2,1-3H3/b19-16-,24-21-,28-25-,37-30-

InChIKey

BUBXGCXGKOKWOS-JBRXBXFMSA-N

Compound name

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] docosanoate

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]+	1009.9158	342.1
[M+Na]+	1031.8977	345.8
[M-H]-	1007.9012	323.6
[M+NH4]+	1026.9423	350.1
[M+K]+	1047.8717	357.6
[M+H-H2O]+	991.90576	341.7
[M+HCOO]-	1053.9067	336.6
[M+CH3COO]-	1067.9224	336.4
[M+Na-2H]-	1029.8832	318.1
[M]+	1008.9080	344.7
[M]-	1008.9090	344.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1009.9158

342.1

[M+Na]+

1031.8977

345.8

[M-H]-

1007.9012

323.6

[M+NH4]+

1026.9423

350.1

[M+K]+

1047.8717

357.6

[M+H-H2O]+

991.90576

341.7

[M+HCOO]-

1053.9067

336.6

[M+CH3COO]-

1067.9224

336.4

[M+Na-2H]-

1029.8832

318.1

[M]+

1008.9080

344.7

[M]-

1008.9090

344.7

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

Tracylglycerol(22:0/18:2/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe