CID 130611

Kifunensine

Structural Information

Molecular Formula
C8H12N2O6
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O
InChI
InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1
InChIKey
OIURYJWYVIAOCW-PQMKYFCFSA-N
Compound name
(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

99
References

54
Patents

232.06953 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.07681 148.8
[M+Na]+ 255.05875 157.0
[M-H]- 231.06225 144.5
[M+NH4]+ 250.10335 164.0
[M+K]+ 271.03269 153.3
[M+H-H2O]+ 215.06679 144.1
[M+HCOO]- 277.06773 159.6
[M+CH3COO]- 291.08338 180.1
[M+Na-2H]- 253.04420 148.2
[M]+ 232.06898 143.8
[M]- 232.07008 143.8
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

patents stripe