CID 477171

[(2s,5r)-5-(4-acetamido-5-fluoro-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxymethyl butanoate

Structural Information

Molecular Formula
C15H20FN3O6S
SMILES
CCCC(=O)OCOC[C@H]1O[C@H](CS1)N2C=C(C(=NC2=O)NC(=O)C)F
InChI
InChI=1S/C15H20FN3O6S/c1-3-4-12(21)24-8-23-6-13-25-11(7-26-13)19-5-10(16)14(17-9(2)20)18-15(19)22/h5,11,13H,3-4,6-8H2,1-2H3,(H,17,18,20,22)/t11-,13+/m1/s1
InChIKey
PIGJWRIBYOLVAS-YPMHNXCESA-N
Compound name
[(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxymethyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.10568 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.11296 186.2
[M+Na]+ 412.09490 192.5
[M-H]- 388.09840 189.8
[M+NH4]+ 407.13950 195.7
[M+K]+ 428.06884 191.0
[M+H-H2O]+ 372.10294 177.1
[M+HCOO]- 434.10388 199.4
[M+CH3COO]- 448.11953 218.0
[M+Na-2H]- 410.08035 183.2
[M]+ 389.10513 192.3
[M]- 389.10623 192.3
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.