PubChemLite - Tracylglycerol(24:0/24:0/22:1) (C73H140O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C73H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h27,30,70H,4-26,28-29,31-69H2,1-3H3/b30-27-/t70-/m1/s1

InChIKey

ZKWAIJJCDSHFPI-MSBVYQSRSA-N

Compound name

[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-tetracosanoyloxypropyl] 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]+	1114.0723	367.1
[M+Na]+	1136.0542	368.0
[M-H]-	1112.0577	343.8
[M+NH4]+	1131.0988	374.4
[M+K]+	1152.0282	383.9
[M+H-H2O]+	1096.0623	366.1
[M+HCOO]-	1158.0632	356.8
[M+CH3COO]-	1172.0789	354.4
[M+Na-2H]-	1134.0397	339.4
[M]+	1113.0645	371.7
[M]-	1113.0655	371.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1114.0723

367.1

[M+Na]+

1136.0542

368.0

[M-H]-

1112.0577

343.8

[M+NH4]+

1131.0988

374.4

[M+K]+

1152.0282

383.9

[M+H-H2O]+

1096.0623

366.1

[M+HCOO]-

1158.0632

356.8

[M+CH3COO]-

1172.0789

354.4

[M+Na-2H]-

1134.0397

339.4

[M]+

1113.0645

371.7

[M]-

1113.0655

371.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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