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

literature stripe

Patent stripe

patents stripe