CID 101786869

Schembl31672996

Structural Information

Molecular Formula

C₁₁H₁₄O₅

SMILES

C1=C(C=C(C(=C1O)O)O)CCCCC(=O)O

InChI

InChI=1S/C11H14O5/c12-8-5-7(6-9(13)11(8)16)3-1-2-4-10(14)15/h5-6,12-13,16H,1-4H2,(H,14,15)

InChIKey

MASHJJSDLKLZLA-UHFFFAOYSA-N

Compound name

5-(3,4,5-trihydroxyphenyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 226.08412 Da
Monoisotopic Mass: 1.5
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]+	227.091396	148.1
[M+Na]+	249.073338	155.3
[M-H]-	225.076844	146.8
[M+NH4]+	244.117943	163.8
[M+K]+	265.047278	152.2
[M+H-H2O]+	209.081380	142.8
[M+HCOO]-	271.082321	166.1
[M+CH3COO]-	285.097971	181.5
[M+Na-2H]-	247.058786	149.9
[M]+	226.08357142	148.3
[M]-	226.08466858	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe