CID 121819

Bis(2-hydroxyethyl) glutarate

Structural Information

Molecular Formula

C₉H₁₆O₆

SMILES

C(CC(=O)OCCO)CC(=O)OCCO

InChI

InChI=1S/C9H16O6/c10-4-6-14-8(12)2-1-3-9(13)15-7-5-11/h10-11H,1-7H2

InChIKey

IDLCDDZNXSUZGD-UHFFFAOYSA-N

Compound name

bis(2-hydroxyethyl) pentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 220.09468 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]+	221.101956	148.3
[M+Na]+	243.083898	153.4
[M-H]-	219.087404	145.2
[M+NH4]+	238.128503	165.1
[M+K]+	259.057838	153.2
[M+H-H2O]+	203.091940	142.8
[M+HCOO]-	265.092881	167.9
[M+CH3COO]-	279.108531	181.7
[M+Na-2H]-	241.069346	150.4
[M]+	220.09413142	152.7
[M]-	220.09522858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe