PubChemLite - Tracylglycerol(20:3/22:0/24:1) (C69H126O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,40,43,49,52,66H,4-24,26,29,31-39,41-42,44-48,50-51,53-65H2,1-3H3/b28-25-,30-27-,43-40-,52-49-/t66-/m0/s1

InChIKey

MUTYNNWZPUKMNW-NLAIDUBNSA-N

Compound name

[(2R)-2-docosanoyloxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (Z)-tetracos-15-enoate

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]+	1051.9627	350.1
[M+Na]+	1073.9446	353.4
[M-H]-	1049.9481	330.6
[M+NH4]+	1068.9892	358.2
[M+K]+	1089.9186	366.4
[M+H-H2O]+	1033.9527	349.5
[M+HCOO]-	1095.9536	343.6
[M+CH3COO]-	1109.9693	343.3
[M+Na-2H]-	1071.9301	325.2
[M]+	1050.9549	353.3
[M]-	1050.9559	353.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1051.9627

350.1

[M+Na]+

1073.9446

353.4

[M-H]-

1049.9481

330.6

[M+NH4]+

1068.9892

358.2

[M+K]+

1089.9186

366.4

[M+H-H2O]+

1033.9527

349.5

[M+HCOO]-

1095.9536

343.6

[M+CH3COO]-

1109.9693

343.3

[M+Na-2H]-

1071.9301

325.2

[M]+

1050.9549

353.3

[M]-

1050.9559

353.3

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

Tracylglycerol(20:3/22:0/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe