CID 3008190

Chembl3245951

Structural Information

Molecular Formula
C11H14N4O5
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CC#N)C(=O)N
InChI
InChI=1S/C11H14N4O5/c12-2-1-5-7(10(13)19)14-4-15(5)11-9(18)8(17)6(3-16)20-11/h4,6,8-9,11,16-18H,1,3H2,(H2,13,19)/t6-,8-,9-,11-/m1/s1
InChIKey
FDRQZKHSADCDES-PNHWDRBUSA-N
Compound name
5-(cyanomethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

282.0964 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10368 159.3
[M+Na]+ 305.08562 167.6
[M-H]- 281.08912 159.3
[M+NH4]+ 300.13022 170.4
[M+K]+ 321.05956 165.6
[M+H-H2O]+ 265.09366 145.4
[M+HCOO]- 327.09460 172.3
[M+CH3COO]- 341.11025 206.0
[M+Na-2H]- 303.07107 156.9
[M]+ 282.09585 152.7
[M]- 282.09695 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.