CID 16078858

Chembl222656

Structural Information

Molecular Formula

C₁₀H₁₄N₅O₃P

SMILES

C1=NC(=C2C(=N1)N(C=N2)C/C=C\CCP(=O)(O)O)N

InChI

InChI=1S/C10H14N5O3P/c11-9-8-10(13-6-12-9)15(7-14-8)4-2-1-3-5-19(16,17)18/h1-2,6-7H,3-5H2,(H2,11,12,13)(H2,16,17,18)/b2-1-

InChIKey

JMUAMLDTUJBCES-UPHRSURJSA-N

Compound name

[(Z)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 283.08344 Da
Monoisotopic Mass: -1.0
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]+	284.09072	165.6
[M+Na]+	306.07266	174.2
[M-H]-	282.07616	161.3
[M+NH4]+	301.11726	177.5
[M+K]+	322.04660	169.9
[M+H-H2O]+	266.08070	155.0
[M+HCOO]-	328.08164	187.9
[M+CH3COO]-	342.09729	195.7
[M+Na-2H]-	304.05811	168.6
[M]+	283.08289	166.8
[M]-	283.08399	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe