CID 25383

P-aminoacetophenone glucoside

Structural Information

Molecular Formula

C₁₄H₁₉NO₆

SMILES

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

InChI

InChI=1S/C14H19NO6/c1-7(17)8-2-4-9(5-3-8)15-14-13(20)12(19)11(18)10(6-16)21-14/h2-5,10-16,18-20H,6H2,1H3/t10?,11-,12?,13?,14-/m1/s1

InChIKey

QRLWYCSOVKUMIF-YZYFRFPQSA-N

Compound name

1-[4-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.12125 Da
Monoisotopic Mass: -0.5
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]+	298.128526	167.1
[M+Na]+	320.110468	172.0
[M-H]-	296.113974	169.2
[M+NH4]+	315.155073	178.0
[M+K]+	336.084408	170.1
[M+H-H2O]+	280.118510	160.2
[M+HCOO]-	342.119451	181.4
[M+CH3COO]-	356.135101	198.6
[M+Na-2H]-	318.095916	167.1
[M]+	297.12070142	163.9
[M]-	297.12179858	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.