Einecs 262-894-0 (C72H140O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C72H140O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-69(73)76-66-72(8-4,67-77-70(74)64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)68-78-71(75)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-68H2,1-4H3

InChIKey

SWRGMIIFXSIILX-UHFFFAOYSA-N

Compound name

2,2-bis(docosanoyloxymethyl)butyl docosanoate

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]+	1102.072276	362.3
[M+Na]+	1124.054218	361.9
[M-H]-	1100.057724	339.5
[M+NH4]+	1119.098823	369.2
[M+K]+	1140.028158	378.9
[M+H-H2O]+	1084.062260	359.1
[M+HCOO]-	1146.063201	354.8
[M+CH3COO]-	1160.078851	353.4
[M+Na-2H]-	1122.039666	334.4
[M]+	1101.06445142	368.4
[M]-	1101.06554858	368.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1102.072276

362.3

[M+Na]+

1124.054218

361.9

[M-H]-

1100.057724

339.5

[M+NH4]+

1119.098823

369.2

[M+K]+

1140.028158

378.9

[M+H-H2O]+

1084.062260

359.1

[M+HCOO]-

1146.063201

354.8

[M+CH3COO]-

1160.078851

353.4

[M+Na-2H]-

1122.039666

334.4

[M]+

1101.06445142

368.4

[M]-

1101.06554858

368.4

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

Einecs 262-894-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe