CID 473139

Brl 47923

Structural Information

Molecular Formula

C₈H₁₂N₅O₅P

SMILES

C1=NC(=C2C(=N1)N(C=N2)OCCOCP(=O)(O)O)N

InChI

InChI=1S/C8H12N5O5P/c9-7-6-8(11-3-10-7)13(4-12-6)18-2-1-17-5-19(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

InChIKey

HRVFEVBDZIXIGY-UHFFFAOYSA-N

Compound name

2-(6-aminopurin-9-yl)oxyethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 73
Patents: 289.05762 Da
Monoisotopic Mass: -1.5
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]+	290.06490	160.2
[M+Na]+	312.04684	168.7
[M-H]-	288.05034	156.3
[M+NH4]+	307.09144	171.6
[M+K]+	328.02078	166.9
[M+H-H2O]+	272.05488	149.6
[M+HCOO]-	334.05582	183.4
[M+CH3COO]-	348.07147	195.9
[M+Na-2H]-	310.03229	165.0
[M]+	289.05707	164.3
[M]-	289.05817	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe