CID 3011152

Schembl9141461

Structural Information

Molecular Formula
C12H16N4O5
SMILES
CCOC1=NC=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H16N4O5/c1-2-20-11-7-10(13-4-14-11)16(5-15-7)12-9(19)8(18)6(3-17)21-12/h4-6,8-9,12,17-19H,2-3H2,1H3/t6-,8-,9+,12-/m1/s1
InChIKey
CUNVIHYAFKSFPJ-QRKAXHLRSA-N
Compound name
(2R,3S,4S,5R)-2-(6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

296.11206 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11934 164.5
[M+Na]+ 319.10128 174.5
[M-H]- 295.10478 165.3
[M+NH4]+ 314.14588 176.1
[M+K]+ 335.07522 172.0
[M+H-H2O]+ 279.10932 156.8
[M+HCOO]- 341.11026 179.6
[M+CH3COO]- 355.12591 195.0
[M+Na-2H]- 317.08673 165.6
[M]+ 296.11151 168.2
[M]- 296.11261 168.2
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