CID 135480730

Chembl28512

Structural Information

Molecular Formula

C₁₀H₁₅N₅O₄

SMILES

C1=NC2=C(N1CCOC(CO)CO)N=C(NC2=O)N

InChI

InChI=1S/C10H15N5O4/c11-10-13-8-7(9(18)14-10)12-5-15(8)1-2-19-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

InChIKey

WHKLVMBUWNFLSN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 269.1124 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]+	270.11968	157.6
[M+Na]+	292.10162	166.9
[M-H]-	268.10512	153.7
[M+NH4]+	287.14622	169.2
[M+K]+	308.07556	162.7
[M+H-H2O]+	252.10966	149.4
[M+HCOO]-	314.11060	174.5
[M+CH3COO]-	328.12625	192.3
[M+Na-2H]-	290.08707	161.8
[M]+	269.11185	159.2
[M]-	269.11295	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe