CID 1662

Meglutol

Structural Information

Molecular Formula

C₆H₁₀O₅

SMILES

CC(CC(=O)O)(CC(=O)O)O

InChI

InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

InChIKey

NPOAOTPXWNWTSH-UHFFFAOYSA-N

Compound name

3-hydroxy-3-methylpentanedioic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 158
References: 4324
Patents: 162.05283 Da
Monoisotopic Mass: -1.2
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	131.9
[M+Na]+	185.042048	138.2
[M-H]-	161.045554	128.3
[M+NH4]+	180.086653	150.3
[M+K]+	201.015988	137.8
[M+H-H2O]+	145.050090	128.2
[M+HCOO]-	207.051031	149.2
[M+CH3COO]-	221.066681	169.8
[M+Na-2H]-	183.027496	135.9
[M]+	162.05228142	131.5
[M]-	162.05337858	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe