CID 135521339

Nsc639697

Structural Information

Molecular Formula

C₁₅H₂₁N₅O₄

SMILES

CC(C)(C)C(=O)OC[C@H]1CC[C@H](O1)N2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C15H21N5O4/c1-15(2,3)13(22)23-6-8-4-5-9(24-8)20-7-17-10-11(20)18-14(16)19-12(10)21/h7-9H,4-6H2,1-3H3,(H3,16,18,19,21)/t8-,9+/m1/s1

InChIKey

MGTHLBNNNHVXAL-BDAKNGLRSA-N

Compound name

[(2R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 335.15936 Da
Monoisotopic Mass: 1.1
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]+	336.166636	179.1
[M+Na]+	358.148578	187.7
[M-H]-	334.152084	181.9
[M+NH4]+	353.193183	189.8
[M+K]+	374.122518	185.2
[M+H-H2O]+	318.156620	171.1
[M+HCOO]-	380.157561	194.1
[M+CH3COO]-	394.173211	208.2
[M+Na-2H]-	356.134026	179.9
[M]+	335.15881142	181.2
[M]-	335.15990858	181.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.