CID 64988

Pmedap

Structural Information

Molecular Formula
C8H13N6O4P
SMILES
C1=NC2=C(N=C(N=C2N1CCOCP(=O)(O)O)N)N
InChI
InChI=1S/C8H13N6O4P/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H4,9,10,12,13)
InChIKey
XHXFQGAZAVKMFF-UHFFFAOYSA-N
Compound name
2-(2,6-diaminopurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

77
References

478
Patents

288.07358 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08086 161.9
[M+Na]+ 311.06280 170.6
[M-H]- 287.06630 157.9
[M+NH4]+ 306.10740 173.1
[M+K]+ 327.03674 167.9
[M+H-H2O]+ 271.07084 151.5
[M+HCOO]- 333.07178 185.2
[M+CH3COO]- 347.08743 199.9
[M+Na-2H]- 309.04825 165.4
[M]+ 288.07303 163.2
[M]- 288.07413 163.2
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