15590-11-1 (C54H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C54H104O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-51(55)58-48-54(8-4,49-59-52(56)46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)50-60-53(57)47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-50H2,1-4H3

InChIKey

SNVRYGMDRIKHED-UHFFFAOYSA-N

Compound name

2,2-bis(hexadecanoyloxymethyl)butyl hexadecanoate

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]+	849.790536	311.8
[M+Na]+	871.772478	314.2
[M-H]-	847.775984	295.3
[M+NH4]+	866.817083	318.5
[M+K]+	887.746418	324.0
[M+H-H2O]+	831.780520	309.9
[M+HCOO]-	893.781461	310.3
[M+CH3COO]-	907.797111	311.6
[M+Na-2H]-	869.757926	289.7
[M]+	848.78271142	315.1
[M]-	848.78380858	315.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.790536

311.8

[M+Na]+

871.772478

314.2

[M-H]-

847.775984

295.3

[M+NH4]+

866.817083

318.5

[M+K]+

887.746418

324.0

[M+H-H2O]+

831.780520

309.9

[M+HCOO]-

893.781461

310.3

[M+CH3COO]-

907.797111

311.6

[M+Na-2H]-

869.757926

289.7

[M]+

848.78271142

315.1

[M]-

848.78380858

315.1

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

15590-11-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe