CID 513613

9-(2-hydroxy-2-phosphonylpropyl)adenine

Structural Information

Molecular Formula
C8H12N5O4P
SMILES
CC(CN1C=NC2=C(N=CN=C21)N)(O)P(=O)(O)O
InChI
InChI=1S/C8H12N5O4P/c1-8(14,18(15,16)17)2-13-4-12-5-6(9)10-3-11-7(5)13/h3-4,14H,2H2,1H3,(H2,9,10,11)(H2,15,16,17)
InChIKey
AJHKTTXGBAWLBV-UHFFFAOYSA-N
Compound name
[1-(6-aminopurin-9-yl)-2-hydroxypropan-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.06268 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06996 162.8
[M+Na]+ 296.05190 171.4
[M-H]- 272.05540 158.0
[M+NH4]+ 291.09650 174.3
[M+K]+ 312.02584 168.7
[M+H-H2O]+ 256.05994 153.5
[M+HCOO]- 318.06088 182.5
[M+CH3COO]- 332.07653 191.9
[M+Na-2H]- 294.03735 167.9
[M]+ 273.06213 163.0
[M]- 273.06323 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.