CID 5459372

Anilinomethyl gluco-phenylimidazole

Structural Information

Molecular Formula

C₁₅H₁₉N₃O₄

SMILES

C1=CC=C(C=C1)NCC2=CN3[C@@H]([C@H]([C@@H]([C@H](C3=N2)O)O)O)CO

InChI

InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1

InChIKey

ADKWVGPRAQKVKB-YIYPIFLZSA-N

Compound name

(5R,6R,7S,8S)-2-(anilinomethyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 305.13754 Da
Monoisotopic Mass: -0.9
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]+	306.144816	168.7
[M+Na]+	328.126758	175.4
[M-H]-	304.130264	168.9
[M+NH4]+	323.171363	181.0
[M+K]+	344.100698	170.1
[M+H-H2O]+	288.134800	161.1
[M+HCOO]-	350.135741	183.5
[M+CH3COO]-	364.151391	199.0
[M+Na-2H]-	326.112206	170.3
[M]+	305.13699142	165.7
[M]-	305.13808858	165.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.