CID 135446893

Schembl8896276

Structural Information

Molecular Formula

C₉H₁₄N₅O₆P

SMILES

C1=NC2=C(N1COCCOCP(=O)(O)O)N=C(NC2=O)N

InChI

InChI=1S/C9H14N5O6P/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-19-1-2-20-5-21(16,17)18/h3H,1-2,4-5H2,(H2,16,17,18)(H3,10,12,13,15)

InChIKey

VQKDZDORVWWFSV-UHFFFAOYSA-N

Compound name

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 319.06818 Da
Monoisotopic Mass: -3.1
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]+	320.07546	167.3
[M+Na]+	342.05740	175.6
[M-H]-	318.06090	162.2
[M+NH4]+	337.10200	176.8
[M+K]+	358.03134	173.0
[M+H-H2O]+	302.06544	156.9
[M+HCOO]-	364.06638	188.8
[M+CH3COO]-	378.08203	199.7
[M+Na-2H]-	340.04285	170.7
[M]+	319.06763	170.8
[M]-	319.06873	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe