CID 52920332

4-hydroxy-(3',4'-dihydroxyphenyl)-valeric acid

Structural Information

Molecular Formula

C₁₁H₁₄O₅

SMILES

C1=CC(=C(C=C1CC(CCC(=O)O)O)O)O

InChI

InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16)

InChIKey

JDBYFCLHVYVXCX-UHFFFAOYSA-N

Compound name

5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 16
Patents: 226.08412 Da
Monoisotopic Mass: -0.8
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]+	227.09140	149.4
[M+Na]+	249.07334	158.4
[M+NH4]+	244.11794	154.4
[M+K]+	265.04728	155.7
[M-H]-	225.07684	147.4
[M+Na-2H]-	247.05879	151.5
[M]+	226.08357	149.6
[M]-	226.08467	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe