CID 475828

(4r,5r,6r)-tetrahydro-1,3-bis[(4-carbomethoxyphenyl)methyl]-5-hydroxy-4-(2-phenylethyl)-6-(phenylmethyl)-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C37H38N2O6
SMILES
COC(=O)C1=CC=C(C=C1)CN2[C@@H]([C@H]([C@H](N(C2=O)CC3=CC=C(C=C3)C(=O)OC)CC4=CC=CC=C4)O)CCC5=CC=CC=C5
InChI
InChI=1S/C37H38N2O6/c1-44-35(41)30-18-13-28(14-19-30)24-38-32(22-17-26-9-5-3-6-10-26)34(40)33(23-27-11-7-4-8-12-27)39(37(38)43)25-29-15-20-31(21-16-29)36(42)45-2/h3-16,18-21,32-34,40H,17,22-25H2,1-2H3/t32-,33-,34-/m1/s1
InChIKey
CVAYLPRLJHHRQO-CKOYEXALSA-N
Compound name
methyl 4-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.273 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.28028 251.7
[M+Na]+ 629.26222 252.6
[M-H]- 605.26572 261.2
[M+NH4]+ 624.30682 248.3
[M+K]+ 645.23616 246.6
[M+H-H2O]+ 589.27026 235.5
[M+HCOO]- 651.27120 261.7
[M+CH3COO]- 665.28685 260.9
[M+Na-2H]- 627.24767 244.7
[M]+ 606.27245 251.8
[M]- 606.27355 251.8
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.