CID 15954250

[(2s,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 3-aminopropyl carbonate

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₅S

SMILES

C1[C@H](O[C@@H](S1)COC(=O)OCCCN)N2C=CC(=NC2=O)N

InChI

InChI=1S/C12H18N4O5S/c13-3-1-5-19-12(18)20-6-10-21-9(7-22-10)16-4-2-8(14)15-11(16)17/h2,4,9-10H,1,3,5-7,13H2,(H2,14,15,17)/t9-,10-/m0/s1

InChIKey

ZCNZMPYUGPBHNU-UWVGGRQHSA-N

Compound name

[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 3-aminopropyl carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 330.0998 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]+	331.107076	172.4
[M+Na]+	353.089018	178.6
[M-H]-	329.092524	176.3
[M+NH4]+	348.133623	183.4
[M+K]+	369.062958	176.7
[M+H-H2O]+	313.097060	163.9
[M+HCOO]-	375.098001	188.0
[M+CH3COO]-	389.113651	207.1
[M+Na-2H]-	351.074466	171.5
[M]+	330.09925142	175.2
[M]-	330.10034858	175.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.