CID 472245

Chembl262409

Structural Information

Molecular Formula

C₁₂H₂₁N₆O₄P

SMILES

CCOP(=O)(COCCN1C=NC2=C(N=C(N=C21)N)N)OCC

InChI

InChI=1S/C12H21N6O4P/c1-3-21-23(19,22-4-2)8-20-6-5-18-7-15-9-10(13)16-12(14)17-11(9)18/h7H,3-6,8H2,1-2H3,(H4,13,14,16,17)

InChIKey

BYIFEVGFTLNGIN-UHFFFAOYSA-N

Compound name

9-[2-(diethoxyphosphorylmethoxy)ethyl]purine-2,6-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 344.1362 Da
Monoisotopic Mass: -0.8
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]+	345.14348	178.5
[M+Na]+	367.12542	186.3
[M-H]-	343.12892	176.5
[M+NH4]+	362.17002	188.9
[M+K]+	383.09936	184.4
[M+H-H2O]+	327.13346	166.8
[M+HCOO]-	389.13440	203.6
[M+CH3COO]-	403.15005	216.0
[M+Na-2H]-	365.11087	181.0
[M]+	344.13565	184.9
[M]-	344.13675	184.9

Literature stripe

literature stripe

Patent stripe

patents stripe