PubChemLite - Tracylglycerol(22:1/24:1/22:4) (C71H126O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C71H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h17,20,25-30,36,39,45,48,68H,4-16,18-19,21-24,31-35,37-38,40-44,46-47,49-67H2,1-3H3/b20-17-,28-25-,29-26-,30-27-,39-36-,48-45-/t68-/m1/s1

InChIKey

OOVAFMCBNCEZQX-LXXRPXJHSA-N

Compound name

[(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-docos-13-enoyl]oxypropan-2-yl] (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]+	1075.9627	361.4
[M+Na]+	1097.9446	361.2
[M+NH4]+	1092.9892	363.2
[M+K]+	1113.9186	367.3
[M-H]-	1073.9481	342.2
[M+Na-2H]-	1095.9301	352.5
[M]+	1074.9549	357.8
[M]-	1074.9559	357.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1075.9627

361.4

[M+Na]+

1097.9446

361.2

[M+NH4]+

1092.9892

363.2

[M+K]+

1113.9186

367.3

[M-H]-

1073.9481

342.2

[M+Na-2H]-

1095.9301

352.5

[M]+

1074.9549

357.8

[M]-

1074.9559

357.8

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

Tracylglycerol(22:1/24:1/22:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe