CID 471331

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

Structural Information

Molecular Formula
C33H34N2O4
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)O)CC4=CC(=CC=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H34N2O4/c36-28-15-7-13-26(19-28)22-34-30(18-17-24-9-3-1-4-10-24)32(38)31(21-25-11-5-2-6-12-25)35(33(34)39)23-27-14-8-16-29(37)20-27/h1-16,19-20,30-32,36-38H,17-18,21-23H2/t30-,31-,32-/m1/s1
InChIKey
YWMZEAWUKJYZAL-XWHIBYANSA-N
Compound name
(4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

522.25183 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.25911 232.7
[M+Na]+ 545.24105 235.5
[M-H]- 521.24455 240.3
[M+NH4]+ 540.28565 232.2
[M+K]+ 561.21499 226.6
[M+H-H2O]+ 505.24909 218.0
[M+HCOO]- 567.25003 242.7
[M+CH3COO]- 581.26568 236.3
[M+Na-2H]- 543.22650 228.7
[M]+ 522.25128 228.3
[M]- 522.25238 228.3
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.