CID 60172

Adefovir

Structural Information

Molecular Formula
C8H12N5O4P
SMILES
C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N
InChI
InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
InChIKey
SUPKOOSCJHTBAH-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1165
References

22181
Patents

273.06268 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.069956 158.8
[M+Na]+ 296.051898 167.6
[M-H]- 272.055404 154.9
[M+NH4]+ 291.096503 171.0
[M+K]+ 312.025838 165.1
[M+H-H2O]+ 256.059940 148.4
[M+HCOO]- 318.060881 181.8
[M+CH3COO]- 332.076531 193.6
[M+Na-2H]- 294.037346 163.2
[M]+ 273.06213142 161.5
[M]- 273.06322858 161.5
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