CID 52920334

4-hydroxy-5-(3'-hydroxyphenyl)-valeric acid

Structural Information

Molecular Formula

C₁₁H₁₄O₄

SMILES

C1=CC(=CC(=C1)O)CC(CCC(=O)O)O

InChI

InChI=1S/C11H14O4/c12-9-3-1-2-8(6-9)7-10(13)4-5-11(14)15/h1-3,6,10,12-13H,4-5,7H2,(H,14,15)

InChIKey

CBCIWEQMPVKOHC-UHFFFAOYSA-N

Compound name

4-hydroxy-5-(3-hydroxyphenyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 4
Patents: 210.0892 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]+	211.09648	146.1
[M+Na]+	233.07842	151.8
[M-H]-	209.08192	145.5
[M+NH4]+	228.12302	162.6
[M+K]+	249.05236	149.3
[M+H-H2O]+	193.08646	140.5
[M+HCOO]-	255.08740	164.5
[M+CH3COO]-	269.10305	179.9
[M+Na-2H]-	231.06387	148.5
[M]+	210.08865	145.2
[M]-	210.08975	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe