CID 471307

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

Structural Information

Molecular Formula
C33H36N4O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H36N4O2/c34-28-15-7-13-26(19-28)22-36-30(18-17-24-9-3-1-4-10-24)32(38)31(21-25-11-5-2-6-12-25)37(33(36)39)23-27-14-8-16-29(35)20-27/h1-16,19-20,30-32,38H,17-18,21-23,34-35H2/t30-,31-,32-/m1/s1
InChIKey
DEUMEBDEWJOWGT-XWHIBYANSA-N
Compound name
(4R,5R,6R)-1,3-bis[(3-aminophenyl)methyl]-4-benzyl-5-hydroxy-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

520.2838 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.29108 233.4
[M+Na]+ 543.27302 236.0
[M-H]- 519.27652 242.5
[M+NH4]+ 538.31762 233.5
[M+K]+ 559.24696 226.4
[M+H-H2O]+ 503.28106 218.4
[M+HCOO]- 565.28200 247.0
[M+CH3COO]- 579.29765 237.2
[M+Na-2H]- 541.25847 229.7
[M]+ 520.28325 227.0
[M]- 520.28435 227.0
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.