CID 135480732

Chembl28018

Structural Information

Molecular Formula

C₁₁H₁₇N₅O₅

SMILES

C1=NC2=C(N1COCCOC(CO)CO)N=C(NC2=O)N

InChI

InChI=1S/C11H17N5O5/c12-11-14-9-8(10(19)15-11)13-5-16(9)6-20-1-2-21-7(3-17)4-18/h5,7,17-18H,1-4,6H2,(H3,12,14,15,19)

InChIKey

ZCDHQHFNBNJSBJ-UHFFFAOYSA-N

Compound name

2-amino-9-[2-(1,3-dihydroxypropan-2-yloxy)ethoxymethyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 299.12296 Da
Monoisotopic Mass: -2.7
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]+	300.130236	163.5
[M+Na]+	322.112178	172.0
[M-H]-	298.115684	159.4
[M+NH4]+	317.156783	173.7
[M+K]+	338.086118	168.3
[M+H-H2O]+	282.120220	154.9
[M+HCOO]-	344.121161	180.2
[M+CH3COO]-	358.136811	197.5
[M+Na-2H]-	320.097626	167.4
[M]+	299.12241142	166.8
[M]-	299.12350858	166.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.