CID 49767755

.beta.-alanine, n-[(2z)-4-[1-[(4-fluorophenyl)methyl]-1h-pyrrol-2-yl]-2-hydroxy-1,4-dioxo-2-butenyl]-, [(2s,5r)-5-(5-methyl-3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methyl ester

Structural Information

Molecular Formula
C28H27FN4O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CCNC(=O)C(=O)/C=C(/C3=CC=CN3CC4=CC=C(C=C4)F)\O
InChI
InChI=1S/C28H27FN4O8/c1-17-14-33(28(39)31-26(17)37)24-9-8-20(41-24)16-40-25(36)10-11-30-27(38)23(35)13-22(34)21-3-2-12-32(21)15-18-4-6-19(29)7-5-18/h2-9,12-14,20,24,34H,10-11,15-16H2,1H3,(H,30,38)(H,31,37,39)/b22-13-/t20-,24+/m0/s1
InChIKey
KWVWLJBYPMCSHZ-ITKURVPMSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 3-[[(Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.1813 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.18858 228.0
[M+Na]+ 589.17052 231.1
[M-H]- 565.17402 235.0
[M+NH4]+ 584.21512 227.3
[M+K]+ 605.14446 227.9
[M+H-H2O]+ 549.17856 216.9
[M+HCOO]- 611.17950 240.7
[M+CH3COO]- 625.19515 249.8
[M+Na-2H]- 587.15597 220.0
[M]+ 566.18075 230.5
[M]- 566.18185 230.5
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.