CID 490264

Schembl9697499

Structural Information

Molecular Formula
C13H17N3O6
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C#CCCO)C(=O)N
InChI
InChI=1S/C13H17N3O6/c14-12(21)9-7(3-1-2-4-17)16(6-15-9)13-11(20)10(19)8(5-18)22-13/h6,8,10-11,13,17-20H,2,4-5H2,(H2,14,21)/t8-,10-,11-,13-/m1/s1
InChIKey
ZMKBZMLYCRACQW-UORFTKCHSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-hydroxybut-1-ynyl)imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

311.11172 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11900 167.9
[M+Na]+ 334.10094 175.6
[M-H]- 310.10444 165.5
[M+NH4]+ 329.14554 177.3
[M+K]+ 350.07488 172.4
[M+H-H2O]+ 294.10898 154.6
[M+HCOO]- 356.10992 177.1
[M+CH3COO]- 370.12557 203.6
[M+Na-2H]- 332.08639 163.6
[M]+ 311.11117 160.7
[M]- 311.11227 160.7
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