CID 467423

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

Structural Information

Molecular Formula
C19H19N4O4S
SMILES
C[N+]1=CC(=CC2=CC=CC=C21)C(=O)NC3=NC(=O)N(C=C3)C4CSC(O4)CO
InChI
InChI=1S/C19H18N4O4S/c1-22-9-13(8-12-4-2-3-5-14(12)22)18(25)20-15-6-7-23(19(26)21-15)16-11-28-17(10-24)27-16/h2-9,16-17,24H,10-11H2,1H3/p+1
InChIKey
PURMNQMRHFNMHZ-UHFFFAOYSA-O
Compound name
N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-1-methylquinolin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1127 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11998 191.7
[M+Na]+ 422.10192 199.4
[M-H]- 398.10542 198.7
[M+NH4]+ 417.14652 199.2
[M+K]+ 438.07586 188.9
[M+H-H2O]+ 382.10996 184.9
[M+HCOO]- 444.11090 203.0
[M+CH3COO]- 458.12655 211.9
[M+Na-2H]- 420.08737 194.8
[M]+ 399.11215 192.6
[M]- 399.11325 192.6
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.