CID 22328017

3-hydroxysuberic acid

Structural Information

Molecular Formula

C₈H₁₄O₅

SMILES

C(CCC(=O)O)CC(CC(=O)O)O

InChI

InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)

InChIKey

ARJZZFJXSNJKGR-UHFFFAOYSA-N

Compound name

3-hydroxyoctanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 91
Patents: 190.08412 Da
Monoisotopic Mass: -0.3
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]+	191.09140	142.1
[M+Na]+	213.07334	146.9
[M-H]-	189.07684	137.8
[M+NH4]+	208.11794	159.2
[M+K]+	229.04728	146.1
[M+H-H2O]+	173.08138	137.3
[M+HCOO]-	235.08232	159.3
[M+CH3COO]-	249.09797	176.4
[M+Na-2H]-	211.05879	142.8
[M]+	190.08357	142.3
[M]-	190.08467	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe