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	279.5
[M+Na]+	721.59532	282.5
[M-H]-	697.59882	268.5
[M+NH4]+	716.63992	285.4
[M+K]+	737.56926	288.0
[M+H-H2O]+	681.60336	279.9
[M+HCOO]-	743.60430	270.1
[M+CH3COO]-	757.61995	280.2
[M+Na-2H]-	719.58077	261.0
[M]+	698.60555	279.0
[M]-	698.60665	279.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.61338

279.5

[M+Na]+

721.59532

282.5

[M-H]-

697.59882

268.5

[M+NH4]+

716.63992

285.4

[M+K]+

737.56926

288.0

[M+H-H2O]+

681.60336

279.9

[M+HCOO]-

743.60430

270.1

[M+CH3COO]-

757.61995

280.2

[M+Na-2H]-

719.58077

261.0

[M]+

698.60555

279.0

[M]-

698.60665

279.0

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