PubChemLite - Sorbitan distearate (C42H80O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](COC1[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCC)O

InChI

InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)48-38(35-43)42-41(37(44)36-47-42)49-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-44H,3-36H2,1-2H3/t37-,38+,41+,42?/m0/s1

InChIKey

CFSBKZAGHNEMSD-MCEKWJMISA-N

Compound name

[(3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadecanoyloxyethyl]oxolan-3-yl] octadecanoate

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]+	697.59768	278.2
[M+Na]+	719.57962	284.4
[M-H]-	695.58312	266.1
[M+NH4]+	714.62422	281.2
[M+K]+	735.55356	285.4
[M+H-H2O]+	679.58766	280.3
[M+HCOO]-	741.58860	284.7
[M+CH3COO]-	755.60425	278.1
[M+Na-2H]-	717.56507	258.7
[M]+	696.58985	278.2
[M]-	696.59095	278.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.59768

278.2

[M+Na]+

719.57962

284.4

[M-H]-

695.58312

266.1

[M+NH4]+

714.62422

281.2

[M+K]+

735.55356

285.4

[M+H-H2O]+

679.58766

280.3

[M+HCOO]-

741.58860

284.7

[M+CH3COO]-

755.60425

278.1

[M+Na-2H]-

717.56507

258.7

[M]+

696.58985

278.2

[M]-

696.59095

278.2

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

Sorbitan distearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe