CID 124908

4-carbamoyl-1-(5-o-phosphonato-beta-d-ribofuranosyl)-1h-imidazol-3-ium-5-olate

Structural Information

Molecular Formula
C9H14N3O9P
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)C(=O)N
InChI
InChI=1S/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
InChIKey
KTKAFSMJDTUUAN-UUOKFMHZSA-N
Compound name
[(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

163
Patents

339.04675 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.05403 169.5
[M+Na]+ 362.03597 171.8
[M+NH4]+ 357.08057 169.1
[M+K]+ 378.00991 179.9
[M-H]- 338.03947 164.7
[M+Na-2H]- 360.02142 165.3
[M]+ 339.04620 167.2
[M]- 339.04730 167.2
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