PubChemLite - Tracylglycerol(20:1/24:0/22:6) (C69H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C69H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-42-45-48-51-54-57-60-63-69(72)75-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)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/h8,11,17,20,26-27,29-30,35,38,44,47,53,56,66H,4-7,9-10,12-16,18-19,21-25,28,31-34,36-37,39-43,45-46,48-52,54-55,57-65H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,38-35-,47-44-,56-53-/t66-/m0/s1

InChIKey

YLBSRZNCLQYPSS-UUEHJPBSSA-N

Compound name

[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] 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]+	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(20:1/24:0/22:6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe