CID 135480733

97845-75-5

Structural Information

Molecular Formula

C₁₂H₁₅N₅O₅

SMILES

C1=NC2=C(N1CCC(COC=O)COC=O)N=C(NC2=O)N

InChI

InChI=1S/C12H15N5O5/c13-12-15-10-9(11(20)16-12)14-5-17(10)2-1-8(3-21-6-18)4-22-7-19/h5-8H,1-4H2,(H3,13,15,16,20)

InChIKey

YNAMULWOQHJWTL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 309.10733 Da
Monoisotopic Mass: -0.8
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]+	310.11461	165.7
[M+Na]+	332.09655	175.2
[M-H]-	308.10005	164.1
[M+NH4]+	327.14115	176.7
[M+K]+	348.07049	171.6
[M+H-H2O]+	292.10459	156.6
[M+HCOO]-	354.10553	185.4
[M+CH3COO]-	368.12118	203.3
[M+Na-2H]-	330.08200	170.0
[M]+	309.10678	171.5
[M]-	309.10788	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe