PubChemLite - Diglyceryl diisopalmitate (C38H74O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H74O7/c1-33(2)25-21-17-13-9-5-7-11-15-19-23-27-37(41)44-31-35(39)29-43-30-36(40)32-45-38(42)28-24-20-16-12-8-6-10-14-18-22-26-34(3)4/h33-36,39-40H,5-32H2,1-4H3

InChIKey

BTFODVOLNJIPSN-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-[2-hydroxy-3-(14-methylpentadecanoyloxy)propoxy]propyl] 14-methylpentadecanoate

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]+	643.55074	266.4
[M+Na]+	665.53268	270.0
[M-H]-	641.53618	256.8
[M+NH4]+	660.57728	272.3
[M+K]+	681.50662	273.8
[M+H-H2O]+	625.54072	267.1
[M+HCOO]-	687.54166	258.5
[M+CH3COO]-	701.55731	269.7
[M+Na-2H]-	663.51813	249.5
[M]+	642.54291	265.6
[M]-	642.54401	265.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.55074

266.4

[M+Na]+

665.53268

270.0

[M-H]-

641.53618

256.8

[M+NH4]+

660.57728

272.3

[M+K]+

681.50662

273.8

[M+H-H2O]+

625.54072

267.1

[M+HCOO]-

687.54166

258.5

[M+CH3COO]-

701.55731

269.7

[M+Na-2H]-

663.51813

249.5

[M]+

642.54291

265.6

[M]-

642.54401

265.6

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

Diglyceryl diisopalmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe