PubChemLite - Tracylglycerol(22:0/24:1/22:6) (C71H124O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C71H124O6/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/h8,11,17,20,25-26,28-29,36,39,45,48,54,57,68H,4-7,9-10,12-16,18-19,21-24,27,30-35,37-38,40-44,46-47,49-53,55-56,58-67H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,39-36-,48-45-,57-54-/t68-/m1/s1

InChIKey

XVUWZFNXNZIBLX-LNZPNASSSA-N

Compound name

[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropan-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]+	1073.9471	349.6
[M+Na]+	1095.9290	354.4
[M-H]-	1071.9325	331.8
[M+NH4]+	1090.9736	358.6
[M+K]+	1111.9030	366.7
[M+H-H2O]+	1055.9371	349.0
[M+HCOO]-	1117.9380	344.9
[M+CH3COO]-	1131.9537	345.3
[M+Na-2H]-	1093.9145	325.5
[M]+	1072.9393	352.5
[M]-	1072.9403	352.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1073.9471

349.6

[M+Na]+

1095.9290

354.4

[M-H]-

1071.9325

331.8

[M+NH4]+

1090.9736

358.6

[M+K]+

1111.9030

366.7

[M+H-H2O]+

1055.9371

349.0

[M+HCOO]-

1117.9380

344.9

[M+CH3COO]-

1131.9537

345.3

[M+Na-2H]-

1093.9145

325.5

[M]+

1072.9393

352.5

[M]-

1072.9403

352.5

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

Tracylglycerol(22:0/24:1/22:6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe