CID 49767752

[(2s,5r)-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 2-[[(z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-but-2-enoyl]amino]acetate

Structural Information

Molecular Formula
C26H25FN4O8
SMILES
C1C[C@@H](O[C@@H]1COC(=O)CNC(=O)C(=O)/C=C(/C2=CC=CN2CC3=CC=C(C=C3)F)\O)N4C=CC(=O)NC4=O
InChI
InChI=1S/C26H25FN4O8/c27-17-5-3-16(4-6-17)14-30-10-1-2-19(30)20(32)12-21(33)25(36)28-13-24(35)38-15-18-7-8-23(39-18)31-11-9-22(34)29-26(31)37/h1-6,9-12,18,23,32H,7-8,13-15H2,(H,28,36)(H,29,34,37)/b20-12-/t18-,23+/m0/s1
InChIKey
QXUXBDBTCAEWPU-QHYJEFOGSA-N
Compound name
[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.16565 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.17293 219.5
[M+Na]+ 563.15487 221.8
[M-H]- 539.15837 226.0
[M+NH4]+ 558.19947 219.5
[M+K]+ 579.12881 219.0
[M+H-H2O]+ 523.16291 208.5
[M+HCOO]- 585.16385 231.6
[M+CH3COO]- 599.17950 243.3
[M+Na-2H]- 561.14032 212.3
[M]+ 540.16510 219.6
[M]- 540.16620 219.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.