CID 135480737

4'-me-pmeg

Structural Information

Molecular Formula

C₉H₁₄N₅O₅P

SMILES

CC(OCCN1C=NC2=C1N=C(NC2=O)N)P(=O)(O)O

InChI

InChI=1S/C9H14N5O5P/c1-5(20(16,17)18)19-3-2-14-4-11-6-7(14)12-9(10)13-8(6)15/h4-5H,2-3H2,1H3,(H2,16,17,18)(H3,10,12,13,15)

InChIKey

BDNRZICSUNENSI-UHFFFAOYSA-N

Compound name

1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 303.07324 Da
Monoisotopic Mass: -2.6
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]+	304.08052	166.2
[M+Na]+	326.06246	174.7
[M-H]-	302.06596	161.4
[M+NH4]+	321.10706	176.5
[M+K]+	342.03640	171.9
[M+H-H2O]+	286.07050	156.3
[M+HCOO]-	348.07144	186.7
[M+CH3COO]-	362.08709	198.2
[M+Na-2H]-	324.04791	168.1
[M]+	303.07269	167.9
[M]-	303.07379	167.9

Literature stripe

literature stripe

Patent stripe

patents stripe