PubChemLite - Tracylglycerol(24:1/20:5/24:1) (C71H124O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-42-45-48-51-54-57-60-63-69(72)75-66-68(77-71(74)65-62-59-56-53-50-47-44-39-30-27-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-30,44,47,53,56,68H,4-8,10-11,13-17,19-20,22-24,31-43,45-46,48-52,54-55,57-67H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,30-27-,47-44-,56-53-

InChIKey

TVXZWVVDGARFGK-AVLWFJFLSA-N

Compound name

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetracos-15-enoyl]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]+	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(24:1/20:5/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe