PubChemLite - Peg-4 sorbitan stearate (C32H62O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCOC[C@H]([C@@H]1[C@H]([C@@H](CO1)OCCO)OCCO)OCCO

InChI

InChI=1S/C32H62O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h28-29,31-35H,2-27H2,1H3/t28-,29-,31+,32-/m1/s1

InChIKey

DEKFZWMENCCOFU-LIKAHPKFSA-N

Compound name

2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl 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]+	607.44158	254.9
[M+Na]+	629.42352	259.0
[M-H]-	605.42702	245.6
[M+NH4]+	624.46812	256.1
[M+K]+	645.39746	255.6
[M+H-H2O]+	589.43156	256.7
[M+HCOO]-	651.43250	265.0
[M+CH3COO]-	665.44815	254.7
[M+Na-2H]-	627.40897	236.4
[M]+	606.43375	254.3
[M]-	606.43485	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.44158

254.9

[M+Na]+

629.42352

259.0

[M-H]-

605.42702

245.6

[M+NH4]+

624.46812

256.1

[M+K]+

645.39746

255.6

[M+H-H2O]+

589.43156

256.7

[M+HCOO]-

651.43250

265.0

[M+CH3COO]-

665.44815

254.7

[M+Na-2H]-

627.40897

236.4

[M]+

606.43375

254.3

[M]-

606.43485

254.3

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

Peg-4 sorbitan stearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe