PubChemLite - Ditrimethylolpropane tetrastearate (C84H162O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(CC)(COCC(CC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C84H162O9/c1-7-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-79(85)90-75-83(11-5,76-91-80(86)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-8-2)73-89-74-84(12-6,77-92-81(87)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-9-3)78-93-82(88)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-10-4/h7-78H2,1-6H3

InChIKey

IMLVFIMEGHVYHP-UHFFFAOYSA-N

Compound name

[2-[2,2-bis(octadecanoyloxymethyl)butoxymethyl]-2-(octadecanoyloxymethyl)butyl] octadecanoate

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]+	1316.2292	393.3
[M+Na]+	1338.2111	390.5
[M-H]-	1314.2146	373.3
[M+NH4]+	1333.2557	406.3
[M+K]+	1354.1851	413.2
[M+H-H2O]+	1298.2192	389.0
[M+HCOO]-	1360.2201	380.9
[M+CH3COO]-	1374.2358	379.3
[M+Na-2H]-	1336.1966	363.1
[M]+	1315.2214	407.8
[M]-	1315.2224	407.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1316.2292

393.3

[M+Na]+

1338.2111

390.5

[M-H]-

1314.2146

373.3

[M+NH4]+

1333.2557

406.3

[M+K]+

1354.1851

413.2

[M+H-H2O]+

1298.2192

389.0

[M+HCOO]-

1360.2201

380.9

[M+CH3COO]-

1374.2358

379.3

[M+Na-2H]-

1336.1966

363.1

[M]+

1315.2214

407.8

[M]-

1315.2224

407.8

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

Ditrimethylolpropane tetrastearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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