CID 486076

Schembl10645986

Structural Information

Molecular Formula

C₁₃H₁₇N₅O₅

SMILES

CC(=O)OCC(COC(=O)C)OCN1C=NC2=CN=C(N=C21)N

InChI

InChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)23-7-18-6-16-11-3-15-13(14)17-12(11)18/h3,6,10H,4-5,7H2,1-2H3,(H2,14,15,17)

InChIKey

MTDXLSMCTQDWID-UHFFFAOYSA-N

Compound name

[3-acetyloxy-2-[(2-aminopurin-9-yl)methoxy]propyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 323.12296 Da
Monoisotopic Mass: -0.5
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]+	324.13024	170.9
[M+Na]+	346.11218	178.8
[M-H]-	322.11568	170.5
[M+NH4]+	341.15678	181.8
[M+K]+	362.08612	177.6
[M+H-H2O]+	306.12022	161.5
[M+HCOO]-	368.12116	189.7
[M+CH3COO]-	382.13681	208.4
[M+Na-2H]-	344.09763	173.7
[M]+	323.12241	177.9
[M]-	323.12351	177.9

Literature stripe

literature stripe

Patent stripe

patents stripe