CID 24771784

(s)-2-hydroxymethylglutarate

Structural Information

Molecular Formula

C₆H₁₀O₅

SMILES

C(CC(=O)O)[C@@H](CO)C(=O)O

InChI

InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

InChIKey

XPQIPNORJZZYPV-BYPYZUCNSA-N

Compound name

(2S)-2-(hydroxymethyl)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 162.05283 Da
Monoisotopic Mass: -1.1
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]+	163.060106	132.9
[M+Na]+	185.042048	138.5
[M-H]-	161.045554	129.0
[M+NH4]+	180.086653	151.1
[M+K]+	201.015988	138.2
[M+H-H2O]+	145.050090	128.5
[M+HCOO]-	207.051031	150.7
[M+CH3COO]-	221.066681	170.4
[M+Na-2H]-	183.027496	134.6
[M]+	162.05228142	132.3
[M]-	162.05337858	132.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.