CID 482589

Schembl6758946

Structural Information

Molecular Formula
C16H16N4O4
SMILES
C1=CC=C(C=C1)C2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C16H16N4O4/c21-6-10-13(22)14(23)16(24-10)20-8-19-12-11(17-7-18-15(12)20)9-4-2-1-3-5-9/h1-5,7-8,10,13-14,16,21-23H,6H2/t10-,13-,14-,16-/m1/s1
InChIKey
MTNIRTDDXIKWCH-DSPGLSBSSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-phenylpurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

328.11716 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12444 173.1
[M+Na]+ 351.10638 182.9
[M-H]- 327.10988 177.2
[M+NH4]+ 346.15098 182.9
[M+K]+ 367.08032 178.3
[M+H-H2O]+ 311.11442 164.2
[M+HCOO]- 373.11536 188.0
[M+CH3COO]- 387.13101 183.2
[M+Na-2H]- 349.09183 174.0
[M]+ 328.11661 174.3
[M]- 328.11771 174.3
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