CID 135459830

Chembl1190196

Structural Information

Molecular Formula

C₁₁H₁₆N₆O₄

SMILES

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

InChI

InChI=1S/C11H16N6O4/c12-2-1-7(18)21-4-3-20-6-17-5-14-8-9(17)15-11(13)16-10(8)19/h5H,1-4,6,12H2,(H3,13,15,16,19)

InChIKey

LUUBBIZETVHAGP-UHFFFAOYSA-N

Compound name

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 3-aminopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 296.1233 Da
Monoisotopic Mass: -2.4
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]+	297.130576	163.2
[M+Na]+	319.112518	172.3
[M-H]-	295.116024	161.4
[M+NH4]+	314.157123	174.4
[M+K]+	335.086458	168.6
[M+H-H2O]+	279.120560	154.0
[M+HCOO]-	341.121501	183.3
[M+CH3COO]-	355.137151	203.1
[M+Na-2H]-	317.097966	167.6
[M]+	296.12275142	166.3
[M]-	296.12384858	166.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.