CID 467419

2-(hydroxymethyl)-5-[n-4'-(1""""""""-methyl-3""""""""-nicotinyl)cytosine-1'-yl]-1,3-oxathiolane iodide

Structural Information

Molecular Formula
C15H17N4O4S
SMILES
C[N+]1=CC=CC(=C1)C(=O)NC2=NC(=O)N(C=C2)C3CSC(O3)CO
InChI
InChI=1S/C15H16N4O4S/c1-18-5-2-3-10(7-18)14(21)16-11-4-6-19(15(22)17-11)12-9-24-13(8-20)23-12/h2-7,12-13,20H,8-9H2,1H3/p+1
InChIKey
IYJSNXTWAXNNGL-UHFFFAOYSA-O
Compound name
N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-1-methylpyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.09705 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10433 178.1
[M+Na]+ 372.08627 185.6
[M-H]- 348.08977 184.4
[M+NH4]+ 367.13087 186.8
[M+K]+ 388.06021 176.2
[M+H-H2O]+ 332.09431 171.7
[M+HCOO]- 394.09525 191.2
[M+CH3COO]- 408.11090 200.8
[M+Na-2H]- 370.07172 180.7
[M]+ 349.09650 178.3
[M]- 349.09760 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.