CID 5272817

2-(6-pyrrolidin-1-ylpurin-9-yl)ethoxymethylphosphonic acid

Structural Information

Molecular Formula
C12H18N5O4P
SMILES
C1CCN(C1)C2=NC=NC3=C2N=CN3CCOCP(=O)(O)O
InChI
InChI=1S/C12H18N5O4P/c18-22(19,20)9-21-6-5-17-8-15-10-11(13-7-14-12(10)17)16-3-1-2-4-16/h7-8H,1-6,9H2,(H2,18,19,20)
InChIKey
WHJZEONERUAIDD-UHFFFAOYSA-N
Compound name
2-(6-pyrrolidin-1-ylpurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.10965 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11693 173.1
[M+Na]+ 350.09887 179.6
[M-H]- 326.10237 171.0
[M+NH4]+ 345.14347 183.4
[M+K]+ 366.07281 177.1
[M+H-H2O]+ 310.10691 161.4
[M+HCOO]- 372.10785 192.1
[M+CH3COO]- 386.12350 200.6
[M+Na-2H]- 348.08432 173.2
[M]+ 327.10910 174.5
[M]- 327.11020 174.5
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.