CID 135401008

Chembl283966

Structural Information

Molecular Formula

C₁₀H₁₄N₅O₅P

SMILES

C1=NC2=C(N1C/C=C\COCP(=O)(O)O)N=C(NC2=O)N

InChI

InChI=1S/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-5-15(8)3-1-2-4-20-6-21(17,18)19/h1-2,5H,3-4,6H2,(H2,17,18,19)(H3,11,13,14,16)/b2-1-

InChIKey

DAIATFFQVZAHSR-UPHRSURJSA-N

Compound name

[(Z)-4-(2-amino-6-oxo-1H-purin-9-yl)but-2-enoxy]methylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 315.07324 Da
Monoisotopic Mass: -2.6
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	170.0
[M+Na]+	338.06246	178.6
[M-H]-	314.06596	164.8
[M+NH4]+	333.10706	179.8
[M+K]+	354.03640	174.4
[M+H-H2O]+	298.07050	159.7
[M+HCOO]-	360.07144	191.2
[M+CH3COO]-	374.08709	198.8
[M+Na-2H]-	336.04791	172.4
[M]+	315.07269	171.7
[M]-	315.07379	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe