CID 6479912

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

Structural Information

Molecular Formula
C17H17N3O6S
SMILES
C1C[C@@H](O[C@@H]1CNC(=O)/C=C/C(=O)O)N2C=C(C(=O)NC2=O)C3=CC=CS3
InChI
InChI=1S/C17H17N3O6S/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/h1-2,4,6-7,9-10,14H,3,5,8H2,(H,18,21)(H,22,23)(H,19,24,25)/b6-4+/t10-,14+/m0/s1
InChIKey
NTCZZKRUFAVQGI-SSOYPGSPSA-N
Compound name
(E)-4-[[(2S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)oxolan-2-yl]methylamino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.0838 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.09108 188.9
[M+Na]+ 414.07302 195.1
[M-H]- 390.07652 195.1
[M+NH4]+ 409.11762 198.2
[M+K]+ 430.04696 191.2
[M+H-H2O]+ 374.08106 181.8
[M+HCOO]- 436.08200 202.1
[M+CH3COO]- 450.09765 212.0
[M+Na-2H]- 412.05847 184.5
[M]+ 391.08325 190.3
[M]- 391.08435 190.3
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.