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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 168.7
[M+Na]+ 328.12676 175.4
[M-H]- 304.13026 168.9
[M+NH4]+ 323.17136 181.0
[M+K]+ 344.10070 170.1
[M+H-H2O]+ 288.13480 161.1
[M+HCOO]- 350.13574 183.5
[M+CH3COO]- 364.15139 199.0
[M+Na-2H]- 326.11221 170.3
[M]+ 305.13699 165.7
[M]- 305.13809 165.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.