CID 439878

N-(beta-d-glucosyl)nicotinate

Structural Information

Molecular Formula

C₁₂H₁₆NO₇

SMILES

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

InChI

InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11-/m1/s1

InChIKey

CRXJVFIHZPTDKA-KAMPLNKDSA-O

Compound name

1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 286.09268 Da
Monoisotopic Mass: -1.7
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]+	287.099956	162.7
[M+Na]+	309.081898	168.4
[M-H]-	285.085404	162.8
[M+NH4]+	304.126503	172.0
[M+K]+	325.055838	160.9
[M+H-H2O]+	269.089940	158.4
[M+HCOO]-	331.090881	173.7
[M+CH3COO]-	345.106531	182.5
[M+Na-2H]-	307.067346	165.7
[M]+	286.09213142	158.4
[M]-	286.09322858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.