CID 135432844

Chembl26888

Structural Information

Molecular Formula

C₉H₁₂N₅O₄P

SMILES

C1=NC2=C(N1CC/C=C/P(=O)(O)O)N=C(NC2=O)N

InChI

InChI=1S/C9H12N5O4P/c10-9-12-7-6(8(15)13-9)11-5-14(7)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H3,10,12,13,15)/b4-2+

InChIKey

IKFPRPWLVDJMBV-DUXPYHPUSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 285.06268 Da
Monoisotopic Mass: -2.4
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]+	286.06996	164.1
[M+Na]+	308.05190	173.6
[M-H]-	284.05540	159.1
[M+NH4]+	303.09650	175.3
[M+K]+	324.02584	168.8
[M+H-H2O]+	268.05994	154.2
[M+HCOO]-	330.06088	185.5
[M+CH3COO]-	344.07653	193.4
[M+Na-2H]-	306.03735	166.6
[M]+	285.06213	164.2
[M]-	285.06323	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe