CID 135422946

Chembl433819

Structural Information

Molecular Formula

C₁₀H₁₄N₅O₅P

SMILES

C=C(CN1C=NC2=C1N=C(NC2=O)N)COCP(=O)(O)O

InChI

InChI=1S/C10H14N5O5P/c1-6(3-20-5-21(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16/h4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16)

InChIKey

VQJJVNOCSGKMME-UHFFFAOYSA-N

Compound name

2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 34
Patents: 315.07324 Da
Monoisotopic Mass: -2.2
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]+	316.08052	169.7
[M+Na]+	338.06246	178.0
[M-H]-	314.06596	164.7
[M+NH4]+	333.10706	179.4
[M+K]+	354.03640	174.4
[M+H-H2O]+	298.07050	159.7
[M+HCOO]-	360.07144	190.0
[M+CH3COO]-	374.08709	200.3
[M+Na-2H]-	336.04791	171.1
[M]+	315.07269	171.0
[M]-	315.07379	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe