CID 135427242

9-(3'-c-cyano-2',3'-didehydro-3'-deoxy-l-furanosyl)hypoxanthine

Structural Information

Molecular Formula
C11H11N5O4
SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@@H]3[C@H]([C@H]([C@@H](O3)CO)C#N)O
InChI
InChI=1S/C11H11N5O4/c12-1-5-6(2-17)20-11(8(5)18)16-4-15-7-9(16)13-3-14-10(7)19/h3-6,8,11,17-18H,2H2,(H,13,14,19)/t5-,6-,8-,11-/m0/s1
InChIKey
XNFFZIBBETXOLB-WCGHZBPISA-N
Compound name
(2R,3R,4S,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.08112 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08840 156.1
[M+Na]+ 300.07034 167.8
[M-H]- 276.07384 154.7
[M+NH4]+ 295.11494 166.3
[M+K]+ 316.04428 163.0
[M+H-H2O]+ 260.07838 140.9
[M+HCOO]- 322.07932 167.9
[M+CH3COO]- 336.09497 165.1
[M+Na-2H]- 298.05579 157.2
[M]+ 277.08057 151.3
[M]- 277.08167 151.3
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.