PubChemLite - Tracylglycerol(22:0/22:6/22:1) (C69H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C69H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27-28,30,36,39,45,48,54,57,66H,4-8,10-11,13-17,19-20,22-24,26,29,31-35,37-38,40-44,46-47,49-53,55-56,58-65H2,1-3H3/b12-9-,21-18-,28-25-,30-27-,39-36-,48-45-,57-54-/t66-/m1/s1

InChIKey

SSNDFMVKNXNRNH-REXIBAPBSA-N

Compound name

[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-docos-13-enoyl]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]+	1045.9157	344.4
[M+Na]+	1067.8976	349.5
[M-H]-	1043.9011	327.3
[M+NH4]+	1062.9422	353.4
[M+K]+	1083.8716	361.1
[M+H-H2O]+	1027.9057	344.0
[M+HCOO]-	1089.9066	340.4
[M+CH3COO]-	1103.9223	340.8
[M+Na-2H]-	1065.8831	320.9
[M]+	1044.9079	346.9
[M]-	1044.9089	346.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1045.9157

344.4

[M+Na]+

1067.8976

349.5

[M-H]-

1043.9011

327.3

[M+NH4]+

1062.9422

353.4

[M+K]+

1083.8716

361.1

[M+H-H2O]+

1027.9057

344.0

[M+HCOO]-

1089.9066

340.4

[M+CH3COO]-

1103.9223

340.8

[M+Na-2H]-

1065.8831

320.9

[M]+

1044.9079

346.9

[M]-

1044.9089

346.9

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

Tracylglycerol(22:0/22:6/22:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe