CID 453180

5-ethynyl-1-beta-d-ribofuranosylimidazole-4-carboxamide

Structural Information

Molecular Formula
C11H13N3O5
SMILES
C#CC1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
InChI
InChI=1S/C11H13N3O5/c1-2-5-7(10(12)18)13-4-14(5)11-9(17)8(16)6(3-15)19-11/h1,4,6,8-9,11,15-17H,3H2,(H2,12,18)/t6-,8-,9-,11-/m1/s1
InChIKey
SWQQELWGJDXCFT-PNHWDRBUSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

5163
Patents

267.0855 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09278 156.9
[M+Na]+ 290.07472 165.9
[M-H]- 266.07822 155.9
[M+NH4]+ 285.11932 168.4
[M+K]+ 306.04866 163.0
[M+H-H2O]+ 250.08276 143.8
[M+HCOO]- 312.08370 167.8
[M+CH3COO]- 326.09935 199.2
[M+Na-2H]- 288.06017 153.6
[M]+ 267.08495 149.5
[M]- 267.08605 149.5
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.