CID 6482630

Schembl10483440

Structural Information

Molecular Formula
C11H11N5O4
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C#N
InChI
InChI=1S/C11H11N5O4/c12-1-5-7-10(14-3-13-5)16(4-15-7)11-9(19)8(18)6(2-17)20-11/h3-4,6,8-9,11,17-19H,2H2/t6-,8-,9-,11-/m1/s1
InChIKey
YLCGZUXYPRSKEB-PNHWDRBUSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

277.08112 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08840 155.0
[M+Na]+ 300.07034 166.4
[M-H]- 276.07384 153.6
[M+NH4]+ 295.11494 165.2
[M+K]+ 316.04428 162.3
[M+H-H2O]+ 260.07838 139.8
[M+HCOO]- 322.07932 166.7
[M+CH3COO]- 336.09497 164.1
[M+Na-2H]- 298.05579 156.3
[M]+ 277.08057 150.9
[M]- 277.08167 150.9
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