CID 11226647

[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-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
C27H25FN4O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CNC(=O)C(=O)/C=C(/C3=CC=CN3CC4=CC=C(C=C4)F)\O
InChI
InChI=1S/C27H25FN4O8/c1-16-13-32(27(38)30-25(16)36)23-9-8-19(40-23)15-39-24(35)12-29-26(37)22(34)11-21(33)20-3-2-10-31(20)14-17-4-6-18(28)7-5-17/h2-11,13,19,23,33H,12,14-15H2,1H3,(H,29,37)(H,30,36,38)/b21-11-/t19-,23+/m0/s1
InChIKey
XTSILWFFKGDHHX-WCSRZENVSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-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

552.16565 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.17293 223.9
[M+Na]+ 575.15487 227.5
[M-H]- 551.15837 231.1
[M+NH4]+ 570.19947 223.7
[M+K]+ 591.12881 224.4
[M+H-H2O]+ 535.16291 212.9
[M+HCOO]- 597.16385 237.0
[M+CH3COO]- 611.17950 247.1
[M+Na-2H]- 573.14032 216.3
[M]+ 552.16510 226.0
[M]- 552.16620 226.0
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.