CID 135513783

3'-deoxyinosine

Structural Information

Molecular Formula
C10H12N4O4
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=CNC3=O)CO
InChI
InChI=1S/C10H12N4O4/c15-2-5-1-6(16)10(18-5)14-4-13-7-8(14)11-3-12-9(7)17/h3-6,10,15-16H,1-2H2,(H,11,12,17)/t5-,6+,10+/m0/s1
InChIKey
RPZDLTVHZJHPAW-BAJZRUMYSA-N
Compound name
9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

290
Patents

252.08586 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.093136 152.6
[M+Na]+ 275.075078 163.3
[M-H]- 251.078584 153.4
[M+NH4]+ 270.119683 165.8
[M+K]+ 291.049018 159.8
[M+H-H2O]+ 235.083120 145.1
[M+HCOO]- 297.084061 168.4
[M+CH3COO]- 311.099711 164.0
[M+Na-2H]- 273.060526 155.2
[M]+ 252.08531142 153.2
[M]- 252.08640858 153.2
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