CID 135422928

Chembl27062

Structural Information

Molecular Formula

C₉H₁₂N₅O₅P

SMILES

C1=NC2=C(N1OCC/C=C/P(=O)(O)O)N=C(NC2=O)N

InChI

InChI=1S/C9H12N5O5P/c10-9-12-7-6(8(15)13-9)11-5-14(7)19-3-1-2-4-20(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H3,10,12,13,15)/b4-2+

InChIKey

ACEIHNQZRUVVEZ-DUXPYHPUSA-N

Compound name

[(E)-4-[(2-amino-6-oxo-1H-purin-9-yl)oxy]but-1-enyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 301.05762 Da
Monoisotopic Mass: -1.9
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]+	302.06490	165.6
[M+Na]+	324.04684	174.6
[M-H]-	300.05034	160.6
[M+NH4]+	319.09144	176.0
[M+K]+	340.02078	170.7
[M+H-H2O]+	284.05488	155.5
[M+HCOO]-	346.05582	187.1
[M+CH3COO]-	360.07147	195.8
[M+Na-2H]-	322.03229	168.5
[M]+	301.05707	167.0
[M]-	301.05817	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe