CID 471332

(4r,5s,6s)-4-benzyl-6-(1-fluoro-2-phenyl-ethyl)-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]hexahydropyrimidin-2-one

Structural Information

Molecular Formula
C33H33FN2O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)O)CC4=CC(=CC=C4)O)C(CC5=CC=CC=C5)F)O
InChI
InChI=1S/C33H33FN2O4/c34-29(19-23-9-3-1-4-10-23)31-32(39)30(20-24-11-5-2-6-12-24)35(21-25-13-7-15-27(37)17-25)33(40)36(31)22-26-14-8-16-28(38)18-26/h1-18,29-32,37-39H,19-22H2/t29?,30-,31-,32+/m1/s1
InChIKey
BEOBTSDHZXSZDU-YGDCVUHKSA-N
Compound name
(4R,5S,6S)-4-benzyl-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.24243 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.24971 235.3
[M+Na]+ 563.23165 237.8
[M-H]- 539.23515 241.7
[M+NH4]+ 558.27625 233.9
[M+K]+ 579.20559 229.1
[M+H-H2O]+ 523.23969 219.9
[M+HCOO]- 585.24063 243.3
[M+CH3COO]- 599.25628 238.2
[M+Na-2H]- 561.21710 229.7
[M]+ 540.24188 229.6
[M]- 540.24298 229.6
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.