CID 135541417

Chembl375973

Structural Information

Molecular Formula

C₁₀H₁₄N₅O₄P

SMILES

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

InChI

InChI=1S/C10H14N5O4P/c11-10-13-8-7(9(16)14-10)12-6-15(8)4-2-1-3-5-20(17,18)19/h1-2,6H,3-5H2,(H2,17,18,19)(H3,11,13,14,16)/b2-1-

InChIKey

XQMQEFXAYHQNGL-UPHRSURJSA-N

Compound name

[(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 299.07834 Da
Monoisotopic Mass: -2.1
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]+	300.08562	168.5
[M+Na]+	322.06756	177.5
[M-H]-	298.07106	163.4
[M+NH4]+	317.11216	179.2
[M+K]+	338.04150	172.6
[M+H-H2O]+	282.07560	158.4
[M+HCOO]-	344.07654	189.6
[M+CH3COO]-	358.09219	196.4
[M+Na-2H]-	320.05301	170.6
[M]+	299.07779	169.0
[M]-	299.07889	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe