CID 11587892

Ana773

Structural Information

Molecular Formula

C₁₂H₁₄N₄O₅S

SMILES

CC(=O)O[C@@H]1C[C@H](O[C@H]1N2C3=NC(=NC=C3SC2=O)N)CO

InChI

InChI=1S/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)/t6-,7+,10+/m0/s1

InChIKey

HOOMGTNENMZAFP-NYNCVSEMSA-N

Compound name

[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1517
Patents: 326.06848 Da
Monoisotopic Mass: -0.4
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]+	327.075756	170.1
[M+Na]+	349.057698	180.9
[M-H]-	325.061204	174.8
[M+NH4]+	344.102303	183.5
[M+K]+	365.031638	178.6
[M+H-H2O]+	309.065740	164.0
[M+HCOO]-	371.066681	184.8
[M+CH3COO]-	385.082331	203.8
[M+Na-2H]-	347.043146	168.9
[M]+	326.06793142	175.9
[M]-	326.06902858	175.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe