CID 3069178

84386-08-3

Structural Information

Molecular Formula

C₁₃H₁₆O₇

SMILES

COC1=CC(=C(C=C1C(=O)CC(C(=O)O)O)OC)OC

InChI

InChI=1S/C13H16O7/c1-18-10-6-12(20-3)11(19-2)4-7(10)8(14)5-9(15)13(16)17/h4,6,9,15H,5H2,1-3H3,(H,16,17)

InChIKey

OBONXZUSAFUWST-UHFFFAOYSA-N

Compound name

2-hydroxy-4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 284.0896 Da
Monoisotopic Mass: 0.4
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]+	285.096876	158.8
[M+Na]+	307.078818	165.5
[M-H]-	283.082324	160.1
[M+NH4]+	302.123423	173.2
[M+K]+	323.052758	165.5
[M+H-H2O]+	267.086860	152.6
[M+HCOO]-	329.087801	177.9
[M+CH3COO]-	343.103451	197.7
[M+Na-2H]-	305.064266	158.6
[M]+	284.08905142	164.5
[M]-	284.09014858	164.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe