CID 135480603

Schembl9827036

Structural Information

Molecular Formula

C₁₂H₁₉N₅O₄

SMILES

CC(C)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C12H19N5O4/c1-7(2)20-4-8(3-18)21-6-17-5-14-9-10(17)15-12(13)16-11(9)19/h5,7-8,18H,3-4,6H2,1-2H3,(H3,13,15,16,19)

InChIKey

WPGDZJQNTXKQRN-UHFFFAOYSA-N

Compound name

2-amino-9-[(1-hydroxy-3-propan-2-yloxypropan-2-yl)oxymethyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 297.1437 Da
Monoisotopic Mass: -1.2
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]+	298.15098	166.5
[M+Na]+	320.13292	175.0
[M-H]-	296.13642	163.7
[M+NH4]+	315.17752	177.5
[M+K]+	336.10686	171.7
[M+H-H2O]+	280.14096	157.9
[M+HCOO]-	342.14190	183.2
[M+CH3COO]-	356.15755	201.2
[M+Na-2H]-	318.11837	169.0
[M]+	297.14315	170.0
[M]-	297.14425	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe