PubChemLite - Trilignocerin (C75H146O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C75H146O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-73(76)79-70-72(81-75(78)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h72H,4-71H2,1-3H3

InChIKey

KNXWLXDVNAYUHZ-UHFFFAOYSA-N

Compound name

2,3-di(tetracosanoyloxy)propyl 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]+	1144.1192	374.6
[M+Na]+	1166.1011	374.6
[M-H]-	1142.1046	349.8
[M+NH4]+	1161.1457	381.7
[M+K]+	1182.0751	391.8
[M+H-H2O]+	1126.1092	373.4
[M+HCOO]-	1188.1101	362.9
[M+CH3COO]-	1202.1258	359.3
[M+Na-2H]-	1164.0866	345.8
[M]+	1143.1114	379.8
[M]-	1143.1124	379.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1144.1192

374.6

[M+Na]+

1166.1011

374.6

[M-H]-

1142.1046

349.8

[M+NH4]+

1161.1457

381.7

[M+K]+

1182.0751

391.8

[M+H-H2O]+

1126.1092

373.4

[M+HCOO]-

1188.1101

362.9

[M+CH3COO]-

1202.1258

359.3

[M+Na-2H]-

1164.0866

345.8

[M]+

1143.1114

379.8

[M]-

1143.1124

379.8

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

Trilignocerin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe