CID 452594

132194-23-1

Structural Information

Molecular Formula

C₁₀H₁₂IN₅O₂

SMILES

C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=C(N=C3I)N

InChI

InChI=1S/C10H12IN5O2/c11-8-7-9(15-10(12)14-8)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1

InChIKey

LRYGVWUIZTVFRQ-NTSWFWBYSA-N

Compound name

[(2S,5R)-5-(2-amino-6-iodopurin-9-yl)oxolan-2-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 361.00357 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]+	362.01085	157.9
[M+Na]+	383.99279	161.3
[M-H]-	359.99629	153.7
[M+NH4]+	379.03739	167.4
[M+K]+	399.96673	164.0
[M+H-H2O]+	344.00083	146.2
[M+HCOO]-	406.00177	171.7
[M+CH3COO]-	420.01742	165.5
[M+Na-2H]-	381.97824	149.5
[M]+	361.00302	155.8
[M]-	361.00412	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe