CID 471330

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

Structural Information

Molecular Formula
C35H39BrN4O2
SMILES
CNC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H](N(C2=O)CC3=CC(=CC=C3)NC)C(CC4=CC=CC=C4)Br)O)CC5=CC=CC=C5
InChI
InChI=1S/C35H39BrN4O2/c1-37-29-17-9-15-27(19-29)23-39-32(22-26-13-7-4-8-14-26)34(41)33(31(36)21-25-11-5-3-6-12-25)40(35(39)42)24-28-16-10-18-30(20-28)38-2/h3-20,31-34,37-38,41H,21-24H2,1-2H3/t31?,32-,33-,34+/m1/s1
InChIKey
UOECQLBVYVAMQL-MCUBQYBFSA-N
Compound name
(4R,5S,6S)-4-benzyl-6-(1-bromo-2-phenylethyl)-5-hydroxy-1,3-bis[[3-(methylamino)phenyl]methyl]-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.22565 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.23293 248.1
[M+Na]+ 649.21487 250.6
[M-H]- 625.21837 259.1
[M+NH4]+ 644.25947 248.5
[M+K]+ 665.18881 235.9
[M+H-H2O]+ 609.22291 239.8
[M+HCOO]- 671.22385 258.9
[M+CH3COO]- 685.23950 252.2
[M+Na-2H]- 647.20032 244.9
[M]+ 626.22510 261.7
[M]- 626.22620 261.7
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.