CID 49767754

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

Structural Information

Molecular Formula
C27H27FN4O8
SMILES
C1C[C@@H](O[C@@H]1COC(=O)CCNC(=O)C(=O)/C=C(/C2=CC=CN2CC3=CC=C(C=C3)F)\O)N4C=CC(=O)NC4=O
InChI
InChI=1S/C27H27FN4O8/c28-18-5-3-17(4-6-18)15-31-12-1-2-20(31)21(33)14-22(34)26(37)29-11-9-25(36)39-16-19-7-8-24(40-19)32-13-10-23(35)30-27(32)38/h1-6,10,12-14,19,24,33H,7-9,11,15-16H2,(H,29,37)(H,30,35,38)/b21-14-/t19-,24+/m0/s1
InChIKey
ZPVBHLQHOOFPIL-UOHNHEQISA-N
Compound name
[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-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

554.1813 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.18858 223.6
[M+Na]+ 577.17052 225.4
[M-H]- 553.17402 229.9
[M+NH4]+ 572.21512 223.0
[M+K]+ 593.14446 222.5
[M+H-H2O]+ 537.17856 212.4
[M+HCOO]- 599.17950 235.3
[M+CH3COO]- 613.19515 246.0
[M+Na-2H]- 575.15597 215.9
[M]+ 554.18075 223.9
[M]- 554.18185 223.9
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.