CID 49767756

[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[[(z)-4-(3,5-dibenzyloxyphenyl)-2-hydroxy-4-oxo-but-2-enoyl]amino]acetate

Structural Information

Molecular Formula
C36H33N3O10
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CNC(=O)C(=O)/C=C(/C3=CC(=CC(=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)\O
InChI
InChI=1S/C36H33N3O10/c1-23-19-39(36(45)38-34(23)43)32-13-12-27(49-32)22-48-33(42)18-37-35(44)31(41)17-30(40)26-14-28(46-20-24-8-4-2-5-9-24)16-29(15-26)47-21-25-10-6-3-7-11-25/h2-17,19,27,32,40H,18,20-22H2,1H3,(H,37,44)(H,38,43,45)/b30-17-/t27-,32+/m0/s1
InChIKey
CXHDADRKDWPOBW-KZXAESGTSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[[(Z)-4-[3,5-bis(phenylmethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.2166 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.22388 251.1
[M+Na]+ 690.20582 250.6
[M-H]- 666.20932 261.8
[M+NH4]+ 685.25042 244.2
[M+K]+ 706.17976 249.2
[M+H-H2O]+ 650.21386 237.3
[M+HCOO]- 712.21480 263.3
[M+CH3COO]- 726.23045 268.7
[M+Na-2H]- 688.19127 245.3
[M]+ 667.21605 255.0
[M]- 667.21715 255.0
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.