PubChemLite - Diglyceryl diisostearate (C42H82O7)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCCCC(C)C)O)O

InChI

InChI=1S/C42H82O7/c1-37(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-41(45)48-35-39(43)33-47-34-40(44)36-49-42(46)32-28-24-20-16-12-8-6-10-14-18-22-26-30-38(3)4/h37-40,43-44H,5-36H2,1-4H3

InChIKey

LDDUCKDUDZVHLN-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate

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]+	699.61338	285.2
[M+Na]+	721.59532	284.3
[M+NH4]+	716.63992	288.5
[M+K]+	737.56926	286.1
[M-H]-	697.59882	273.2
[M+Na-2H]-	719.58077	282.7
[M]+	698.60555	282.3
[M]-	698.60665	282.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.61338

285.2

[M+Na]+

721.59532

284.3

[M+NH4]+

716.63992

288.5

[M+K]+

737.56926

286.1

[M-H]-

697.59882

273.2

[M+Na-2H]-

719.58077

282.7

[M]+

698.60555

282.3

[M]-

698.60665

282.3

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

Diglyceryl diisostearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe