CID 73811122

4-hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside

Structural Information

Molecular Formula

C₁₆H₂₂O₈

SMILES

CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)CCO

InChI

InChI=1S/C16H22O8/c1-8(19)9-2-3-11(10(6-9)4-5-17)23-16-15(22)14(21)13(20)12(7-18)24-16/h2-3,6,12-18,20-22H,4-5,7H2,1H3

InChIKey

NHMZPJFIGAJCPH-UHFFFAOYSA-N

Compound name

1-[3-(2-hydroxyethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 342.13147 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]+	343.138746	176.7
[M+Na]+	365.120688	181.5
[M-H]-	341.124194	177.4
[M+NH4]+	360.165293	185.5
[M+K]+	381.094628	180.1
[M+H-H2O]+	325.128730	169.8
[M+HCOO]-	387.129671	188.1
[M+CH3COO]-	401.145321	203.3
[M+Na-2H]-	363.106136	174.6
[M]+	342.13092142	176.5
[M]-	342.13201858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.