CID 10471692

53170-92-6

Structural Information

Molecular Formula

C₁₅H₂₀O₈

SMILES

C1=CC(=CC=C1C(=O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

InChI

InChI=1S/C15H20O8/c16-7-11-12(19)13(20)14(21)15(23-11)22-6-5-10(18)8-1-3-9(17)4-2-8/h1-4,11-17,19-21H,5-7H2/t11-,12-,13+,14-,15-/m1/s1

InChIKey

NPAQHLFPEOMKAL-UXXRCYHCSA-N

Compound name

1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 328.1158 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]+	329.123076	172.1
[M+Na]+	351.105018	176.5
[M-H]-	327.108524	172.6
[M+NH4]+	346.149623	181.1
[M+K]+	367.078958	175.1
[M+H-H2O]+	311.113060	165.1
[M+HCOO]-	373.114001	183.9
[M+CH3COO]-	387.129651	198.9
[M+Na-2H]-	349.090466	171.2
[M]+	328.11525142	171.1
[M]-	328.11634858	171.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.