CID 467421

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

Structural Information

Molecular Formula
C18H16N4O4S
SMILES
C1C(OC(S1)CO)N2C=CC(=NC2=O)NC(=O)C3=CC4=CC=CC=C4N=C3
InChI
InChI=1S/C18H16N4O4S/c23-9-16-26-15(10-27-16)22-6-5-14(21-18(22)25)20-17(24)12-7-11-3-1-2-4-13(11)19-8-12/h1-8,15-16,23H,9-10H2,(H,20,21,24,25)
InChIKey
FSXGCZDKXJGIGH-UHFFFAOYSA-N
Compound name
N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.08923 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09651 185.7
[M+Na]+ 407.07845 193.8
[M-H]- 383.08195 192.4
[M+NH4]+ 402.12305 194.0
[M+K]+ 423.05239 189.1
[M+H-H2O]+ 367.08649 176.6
[M+HCOO]- 429.08743 198.0
[M+CH3COO]- 443.10308 194.8
[M+Na-2H]- 405.06390 187.3
[M]+ 384.08868 187.6
[M]- 384.08978 187.6
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.