PubChemLite - Tetrapentaerythritol (C20H42O13)

Structural Information

Molecular Formula

SMILES

C(C(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO)O

InChI

InChI=1S/C20H42O13/c21-1-17(2-22,3-23)11-31-13-19(7-27,8-28)15-33-16-20(9-29,10-30)14-32-12-18(4-24,5-25)6-26/h21-30H,1-16H2

InChIKey

LQACHMSKESVOCO-UHFFFAOYSA-N

Compound name

2-[[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

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]+	491.26982	197.5
[M+Na]+	513.25176	187.7
[M-H]-	489.25526	194.0
[M+NH4]+	508.29636	185.7
[M+K]+	529.22570	187.8
[M+H-H2O]+	473.25980	181.2
[M+HCOO]-	535.26074	199.0
[M+CH3COO]-	549.27639	217.0
[M+Na-2H]-	511.23721	178.5
[M]+	490.26199	194.9
[M]-	490.26309	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.26982

197.5

[M+Na]+

513.25176

187.7

[M-H]-

489.25526

194.0

[M+NH4]+

508.29636

185.7

[M+K]+

529.22570

187.8

[M+H-H2O]+

473.25980

181.2

[M+HCOO]-

535.26074

199.0

[M+CH3COO]-

549.27639

217.0

[M+Na-2H]-

511.23721

178.5

[M]+

490.26199

194.9

[M]-

490.26309

194.9

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

Tetrapentaerythritol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe