CID 104420

Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester

Structural Information

Molecular Formula

C₂₇H₅₄O₅

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO

InChI

InChI=1S/C27H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)32-25-27(22-28,23-29)24-30/h28-30H,2-25H2,1H3

InChIKey

ZKIVRAADAKTRIO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 703
Patents: 458.39713 Da
Monoisotopic Mass: 8.8
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]+	459.404406	221.7
[M+Na]+	481.386348	223.9
[M-H]-	457.389854	208.8
[M+NH4]+	476.430953	217.3
[M+K]+	497.360288	222.7
[M+H-H2O]+	441.394390	218.7
[M+HCOO]-	503.395331	228.4
[M+CH3COO]-	517.410981	231.3
[M+Na-2H]-	479.371796	206.5
[M]+	458.39658142	220.6
[M]-	458.39767858	220.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe