CID 124202092

5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-o-glucuronide

Structural Information

Molecular Formula

C₁₈H₂₂O₁₀

SMILES

C1CC(=O)OC1CC2=CC(=C(C=C2)O)OC3C(C(C(C(C3O)O)O)O)C(=O)O

InChI

InChI=1S/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)

InChIKey

RALBOGKBFZBDKY-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrahydroxy-6-[2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 398.1213 Da
Monoisotopic Mass: -0.7
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]+	399.128576	185.7
[M+Na]+	421.110518	189.4
[M-H]-	397.114024	188.5
[M+NH4]+	416.155123	192.8
[M+K]+	437.084458	188.2
[M+H-H2O]+	381.118560	179.6
[M+HCOO]-	443.119501	194.4
[M+CH3COO]-	457.135151	212.0
[M+Na-2H]-	419.095966	180.2
[M]+	398.12075142	183.1
[M]-	398.12184858	183.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.