CID 455597

2-(hydroxymethyl)-5-[n^4-[(diethylphosphono)acetyl]cytosin-1'-yl]-1,3-oxathiolane, (cis isomers)

Structural Information

Molecular Formula
C14H22N3O7PS
SMILES
CCOP(=O)(CC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)CO)OCC
InChI
InChI=1S/C14H22N3O7PS/c1-3-22-25(21,23-4-2)8-11(19)15-10-5-6-17(14(20)16-10)12-9-26-13(7-18)24-12/h5-6,12-13,18H,3-4,7-9H2,1-2H3,(H,15,16,19,20)/t12-,13+/m1/s1
InChIKey
SBTFKJHTFIGXNU-OLZOCXBDSA-N
Compound name
2-diethoxyphosphoryl-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.0916 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.09888 187.2
[M+Na]+ 430.08082 191.4
[M-H]- 406.08432 189.2
[M+NH4]+ 425.12542 195.2
[M+K]+ 446.05476 191.0
[M+H-H2O]+ 390.08886 176.8
[M+HCOO]- 452.08980 205.2
[M+CH3COO]- 466.10545 218.2
[M+Na-2H]- 428.06627 185.1
[M]+ 407.09105 193.5
[M]- 407.09215 193.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.