CID 466975

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

Structural Information

Molecular Formula
C35H32N4O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C#N)CC4=CC(=CC=C4)C#N)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H32N4O2/c36-22-28-13-7-15-30(19-28)24-38-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)39(35(38)41)25-31-16-8-14-29(20-31)23-37/h1-16,19-20,32-34,40H,17-18,21,24-25H2/t32-,33-,34-/m1/s1
InChIKey
MHLVDKMRDDJFBG-CKOYEXALSA-N
Compound name
3-[[(4R,5R,6R)-4-benzyl-3-[(3-cyanophenyl)methyl]-5-hydroxy-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

540.2525 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.25978 227.3
[M+Na]+ 563.24172 234.9
[M-H]- 539.24522 230.1
[M+NH4]+ 558.28632 226.4
[M+K]+ 579.21566 221.6
[M+H-H2O]+ 523.24976 205.9
[M+HCOO]- 585.25070 231.3
[M+CH3COO]- 599.26635 227.4
[M+Na-2H]- 561.22717 221.4
[M]+ 540.25195 215.7
[M]- 540.25305 215.7
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.