CID 105574

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

Structural Information

Molecular Formula

C₁₅H₃₀O₈

SMILES

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

InChI

InChI=1S/C15H30O8/c1-2-3-4-13(21)23-12-15(8-19,9-20)11-22-10-14(5-16,6-17)7-18/h16-20H,2-12H2,1H3

InChIKey

ITJIINAVMOBHSF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 338.19406 Da
Monoisotopic Mass: -1.9
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]+	339.201336	180.5
[M+Na]+	361.183278	181.8
[M-H]-	337.186784	172.3
[M+NH4]+	356.227883	173.6
[M+K]+	377.157218	180.4
[M+H-H2O]+	321.191320	175.2
[M+HCOO]-	383.192261	187.7
[M+CH3COO]-	397.207911	198.5
[M+Na-2H]-	359.168726	182.0
[M]+	338.19351142	184.8
[M]-	338.19460858	184.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe