CID 110238

Pentaerythritol pentanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₅

SMILES

CCCCC(=O)OCC(CO)(CO)CO

InChI

InChI=1S/C10H20O5/c1-2-3-4-9(14)15-8-10(5-11,6-12)7-13/h11-13H,2-8H2,1H3

InChIKey

VVSFUPBJVHRTPB-UHFFFAOYSA-N

Compound name

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 220.13107 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

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]+	221.138346	152.2
[M+Na]+	243.120288	156.8
[M-H]-	219.123794	147.7
[M+NH4]+	238.164893	168.5
[M+K]+	259.094228	155.5
[M+H-H2O]+	203.128330	147.5
[M+HCOO]-	265.129271	169.0
[M+CH3COO]-	279.144921	181.1
[M+Na-2H]-	241.105736	155.2
[M]+	220.13052142	154.6
[M]-	220.13161858	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe