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

literature stripe

Patent stripe

patents stripe