CID 10383157

Chembl55807

Structural Information

Molecular Formula

C₁₄H₁₆N₅O₄P

SMILES

C1=CC=C(C=C1)OP(=O)(COCCN2C=NC3=C(N=CN=C32)N)O

InChI

InChI=1S/C14H16N5O4P/c15-13-12-14(17-8-16-13)19(9-18-12)6-7-22-10-24(20,21)23-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,21)(H2,15,16,17)

InChIKey

WHDKEPFBVFFGRF-UHFFFAOYSA-N

Compound name

2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 349.094 Da
Monoisotopic Mass: 0.3
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]+	350.10128	177.7
[M+Na]+	372.08322	185.3
[M-H]-	348.08672	177.9
[M+NH4]+	367.12782	186.8
[M+K]+	388.05716	181.8
[M+H-H2O]+	332.09126	165.1
[M+HCOO]-	394.09220	201.4
[M+CH3COO]-	408.10785	209.7
[M+Na-2H]-	370.06867	181.9
[M]+	349.09345	181.4
[M]-	349.09455	181.4

Literature stripe

literature stripe

Patent stripe

patents stripe