CID 135407167

97845-80-2

Structural Information

Molecular Formula

C₁₂H₁₇N₅O₄

SMILES

CC(=O)OCC(CCN1C=NC2=C1N=C(NC2=O)N)CO

InChI

InChI=1S/C12H17N5O4/c1-7(19)21-5-8(4-18)2-3-17-6-14-9-10(17)15-12(13)16-11(9)20/h6,8,18H,2-5H2,1H3,(H3,13,15,16,20)

InChIKey

UBPBRZXGEFQVAT-UHFFFAOYSA-N

Compound name

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 23
Patents: 295.12805 Da
Monoisotopic Mass: -1.4
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]+	296.13533	166.0
[M+Na]+	318.11727	174.9
[M-H]-	294.12077	163.3
[M+NH4]+	313.16187	177.2
[M+K]+	334.09121	171.0
[M+H-H2O]+	278.12531	157.5
[M+HCOO]-	340.12625	182.9
[M+CH3COO]-	354.14190	199.9
[M+Na-2H]-	316.10272	168.5
[M]+	295.12750	168.7
[M]-	295.12860	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe