CID 2024

4-(6-amino-9h-purin-9-yl)-2-hydroxy-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole 2-oxide

Structural Information

Molecular Formula
C10H12N5O6P
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
InChI
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)
InChIKey
KMYWVDDIPVNLME-UHFFFAOYSA-N
Compound name
[4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

33
References

150
Patents

329.05252 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.059796 166.6
[M+Na]+ 352.041738 176.4
[M-H]- 328.045244 169.8
[M+NH4]+ 347.086343 178.8
[M+K]+ 368.015678 177.5
[M+H-H2O]+ 312.049780 158.7
[M+HCOO]- 374.050721 186.0
[M+CH3COO]- 388.066371 177.5
[M+Na-2H]- 350.027186 165.7
[M]+ 329.05197142 170.4
[M]- 329.05306858 170.4
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