CID 455595

[(2s,5r)-5-(4-acetamido-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl bis(2-hydroxyethyl)phosphorylformate

Structural Information

Molecular Formula
C15H22N3O8PS
SMILES
CC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)COC(=O)P(=O)(CCO)CCO
InChI
InChI=1S/C15H22N3O8PS/c1-10(21)16-11-2-3-18(14(22)17-11)12-9-28-13(26-12)8-25-15(23)27(24,6-4-19)7-5-20/h2-3,12-13,19-20H,4-9H2,1H3,(H,16,17,21,22)/t12-,13+/m1/s1
InChIKey
XMASJKBRHAIUPD-OLZOCXBDSA-N
Compound name
[(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl bis(2-hydroxyethyl)phosphorylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.08652 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.09380 192.8
[M+Na]+ 458.07574 195.6
[M-H]- 434.07924 193.4
[M+NH4]+ 453.12034 198.7
[M+K]+ 474.04968 195.1
[M+H-H2O]+ 418.08378 182.6
[M+HCOO]- 480.08472 208.3
[M+CH3COO]- 494.10037 220.9
[M+Na-2H]- 456.06119 189.6
[M]+ 435.08597 197.6
[M]- 435.08707 197.6
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.