CID 49767753

.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)-2,5-dihydro-2-furanyl]methyl ester

Structural Information

Molecular Formula
C27H25FN4O8
SMILES
C1=CN(C(=C1)/C(=C/C(=O)C(=O)NCCC(=O)OC[C@@H]2C=C[C@@H](O2)N3C=CC(=O)NC3=O)/O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C27H25FN4O8/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/h1-8,10,12-14,19,24,33H,9,11,15-16H2,(H,29,37)(H,30,35,38)/b21-14-/t19-,24+/m0/s1
InChIKey
LCGAXLDACXORPF-UOHNHEQISA-N
Compound name
[(2S,5R)-5-(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

552.16565 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.17293 223.0
[M+Na]+ 575.15487 225.8
[M-H]- 551.15837 229.8
[M+NH4]+ 570.19947 222.5
[M+K]+ 591.12881 222.7
[M+H-H2O]+ 535.16291 211.7
[M+HCOO]- 597.16385 236.1
[M+CH3COO]- 611.17950 245.6
[M+Na-2H]- 573.14032 216.2
[M]+ 552.16510 224.7
[M]- 552.16620 224.7
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.