CID 472212

Chembl62984

Structural Information

Molecular Formula

C₉H₁₄N₅O₄P

SMILES

CC1=C2C(=NC(=N1)N)N(C=N2)CCOCP(=O)(O)O

InChI

InChI=1S/C9H14N5O4P/c1-6-7-8(13-9(10)12-6)14(4-11-7)2-3-18-5-19(15,16)17/h4H,2-3,5H2,1H3,(H2,10,12,13)(H2,15,16,17)

InChIKey

XPRSKMIWFANOKA-UHFFFAOYSA-N

Compound name

2-(2-amino-6-methylpurin-9-yl)ethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 287.07834 Da
Monoisotopic Mass: -1.8
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]+	288.08562	164.4
[M+Na]+	310.06756	173.7
[M-H]-	286.07106	160.7
[M+NH4]+	305.11216	176.3
[M+K]+	326.04150	170.9
[M+H-H2O]+	270.07560	154.1
[M+HCOO]-	332.07654	187.0
[M+CH3COO]-	346.09219	197.8
[M+Na-2H]-	308.05301	167.5
[M]+	287.07779	167.9
[M]-	287.07889	167.9

Literature stripe

literature stripe

Patent stripe

patents stripe