CID 3012030

4-[[(2s,5r)-5-[2,4-dioxo-5-(2-thienyl)pyrimidin-1-yl]tetrahydrofuran-2-yl]methylamino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C17H19N3O6S
SMILES
C1C[C@@H](O[C@@H]1CNC(=O)CCC(=O)O)N2C=C(C(=O)NC2=O)C3=CC=CS3
InChI
InChI=1S/C17H19N3O6S/c21-13(4-6-15(22)23)18-8-10-3-5-14(26-10)20-9-11(12-2-1-7-27-12)16(24)19-17(20)25/h1-2,7,9-10,14H,3-6,8H2,(H,18,21)(H,22,23)(H,19,24,25)/t10-,14+/m0/s1
InChIKey
DWVFDKVTMDIJCT-IINYFYTJSA-N
Compound name
4-[[(2S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)oxolan-2-yl]methylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.09946 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.10674 188.7
[M+Na]+ 416.08868 194.6
[M-H]- 392.09218 194.9
[M+NH4]+ 411.13328 198.0
[M+K]+ 432.06262 191.3
[M+H-H2O]+ 376.09672 181.6
[M+HCOO]- 438.09766 201.8
[M+CH3COO]- 452.11331 213.2
[M+Na-2H]- 414.07413 184.4
[M]+ 393.09891 190.9
[M]- 393.10001 190.9
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.