CID 49767757

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

Structural Information

Molecular Formula
C37H35N3O10
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CCNC(=O)C(=O)/C=C(/C3=CC(=CC(=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)\O
InChI
InChI=1S/C37H35N3O10/c1-24-20-40(37(46)39-35(24)44)33-13-12-28(50-33)23-49-34(43)14-15-38-36(45)32(42)19-31(41)27-16-29(47-21-25-8-4-2-5-9-25)18-30(17-27)48-22-26-10-6-3-7-11-26/h2-13,16-20,28,33,41H,14-15,21-23H2,1H3,(H,38,45)(H,39,44,46)/b31-19-/t28-,33+/m0/s1
InChIKey
YWJCQXUVDSLXSD-MBKOVBGFSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 3-[[(Z)-4-[3,5-bis(phenylmethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.23224 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.23952 255.0
[M+Na]+ 704.22146 254.0
[M-H]- 680.22496 265.5
[M+NH4]+ 699.26606 247.5
[M+K]+ 720.19540 252.5
[M+H-H2O]+ 664.22950 241.0
[M+HCOO]- 726.23044 266.8
[M+CH3COO]- 740.24609 271.3
[M+Na-2H]- 702.20691 248.8
[M]+ 681.23169 259.1
[M]- 681.23279 259.1
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.