CID 451581

120503-31-3

Structural Information

Molecular Formula

C₁₃H₁₇N₅O₂

SMILES

C1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)NC4CC4

InChI

InChI=1S/C13H17N5O2/c19-5-9-3-4-10(20-9)18-7-16-11-12(17-8-1-2-8)14-6-15-13(11)18/h6-10,19H,1-5H2,(H,14,15,17)/t9-,10+/m0/s1

InChIKey

IZKSHNCTSLXXDD-VHSXEESVSA-N

Compound name

[(2S,5R)-5-[6-(cyclopropylamino)purin-9-yl]oxolan-2-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 275.1382 Da
Monoisotopic Mass: -0.3
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]+	276.14548	166.5
[M+Na]+	298.12742	177.0
[M-H]-	274.13092	172.4
[M+NH4]+	293.17202	174.9
[M+K]+	314.10136	171.7
[M+H-H2O]+	258.13546	157.7
[M+HCOO]-	320.13640	185.0
[M+CH3COO]-	334.15205	177.0
[M+Na-2H]-	296.11287	169.1
[M]+	275.13765	169.3
[M]-	275.13875	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe