CID 6474330

Chembl285398

Structural Information

Molecular Formula

C₉H₁₃N₆O₃P

SMILES

C1=NC2=C(N=C(N=C2N1CC/C=C/P(=O)(O)O)N)N

InChI

InChI=1S/C9H13N6O3P/c10-7-6-8(14-9(11)13-7)15(5-12-6)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H4,10,11,13,14)/b4-2+

InChIKey

HTDBQGIUOZUYHF-DUXPYHPUSA-N

Compound name

[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 284.07867 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]+	285.08595	164.4
[M+Na]+	307.06789	173.3
[M-H]-	283.07139	160.3
[M+NH4]+	302.11249	175.9
[M+K]+	323.04183	169.2
[M+H-H2O]+	267.07593	154.1
[M+HCOO]-	329.07687	187.4
[M+CH3COO]-	343.09252	199.0
[M+Na-2H]-	305.05334	167.0
[M]+	284.07812	164.0
[M]-	284.07922	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe