CID 49767751

[(2s,5r)-5-(2,4-dioxopyrimidin-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
C26H23FN4O8
SMILES
C1=CN(C(=C1)/C(=C/C(=O)C(=O)NCC(=O)OC[C@@H]2C=C[C@@H](O2)N3C=CC(=O)NC3=O)/O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C26H23FN4O8/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/h1-12,18,23,32H,13-15H2,(H,28,36)(H,29,34,37)/b20-12-/t18-,23+/m0/s1
InChIKey
LKENHTFUJLMOPO-QHYJEFOGSA-N
Compound name
[(2S,5R)-5-(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

538.14996 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.15724 218.9
[M+Na]+ 561.13918 222.1
[M-H]- 537.14268 225.9
[M+NH4]+ 556.18378 219.0
[M+K]+ 577.11312 219.2
[M+H-H2O]+ 521.14722 207.8
[M+HCOO]- 583.14816 232.3
[M+CH3COO]- 597.16381 242.8
[M+Na-2H]- 559.12463 212.5
[M]+ 538.14941 220.3
[M]- 538.15051 220.3
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.