CID 5481518

[(2s)-2-[(4-acetamido-2-oxo-pyrimidin-1-yl)methoxy]-2-sulfanyl-ethyl] butanoate

Structural Information

Molecular Formula
C13H19N3O5S
SMILES
CCCC(=O)OC[C@@H](OCN1C=CC(=NC1=O)NC(=O)C)S
InChI
InChI=1S/C13H19N3O5S/c1-3-4-11(18)20-7-12(22)21-8-16-6-5-10(14-9(2)17)15-13(16)19/h5-6,12,22H,3-4,7-8H2,1-2H3,(H,14,15,17,19)/t12-/m0/s1
InChIKey
UENVTUJDUSVJIL-LBPRGKRZSA-N
Compound name
[(2S)-2-[(4-acetamido-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.10455 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11183 173.0
[M+Na]+ 352.09377 179.0
[M-H]- 328.09727 173.8
[M+NH4]+ 347.13837 184.3
[M+K]+ 368.06771 177.0
[M+H-H2O]+ 312.10181 164.5
[M+HCOO]- 374.10275 187.9
[M+CH3COO]- 388.11840 208.8
[M+Na-2H]- 350.07922 172.4
[M]+ 329.10400 180.4
[M]- 329.10510 180.4
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.