CID 476085

Schembl3362119

Structural Information

Molecular Formula

C₁₂H₁₉N₆O₄P

SMILES

C1CCN(C1)C2=NC(=NC3=C2N=CN3CCOCP(=O)(O)O)N

InChI

InChI=1S/C12H19N6O4P/c13-12-15-10(17-3-1-2-4-17)9-11(16-12)18(7-14-9)5-6-22-8-23(19,20)21/h7H,1-6,8H2,(H2,13,15,16)(H2,19,20,21)

InChIKey

YZVWBWBYPGHFGN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 342.12054 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.127816	175.6
[M+Na]+	365.109758	182.0
[M-H]-	341.113264	173.6
[M+NH4]+	360.154363	185.0
[M+K]+	381.083698	179.3
[M+H-H2O]+	325.117800	164.1
[M+HCOO]-	387.118741	195.1
[M+CH3COO]-	401.134391	206.6
[M+Na-2H]-	363.095206	175.2
[M]+	342.11999142	175.8
[M]-	342.12108858	175.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe