CID 471333

(4r,5s,6s)-4-benzyl-6-(1-bromo-2-phenyl-ethyl)-5-hydroxy-1,3-bis[[3-(hydroxymethyl)phenyl]methyl]hexahydropyrimidin-2-one

Structural Information

Molecular Formula
C35H37BrN2O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)CO)CC4=CC(=CC=C4)CO)C(CC5=CC=CC=C5)Br)O
InChI
InChI=1S/C35H37BrN2O4/c36-31(19-25-9-3-1-4-10-25)33-34(41)32(20-26-11-5-2-6-12-26)37(21-27-13-7-15-29(17-27)23-39)35(42)38(33)22-28-14-8-16-30(18-28)24-40/h1-18,31-34,39-41H,19-24H2/t31?,32-,33-,34+/m1/s1
InChIKey
YZNMWSWYDOVEJX-MCUBQYBFSA-N
Compound name
(4R,5S,6S)-4-benzyl-6-(1-bromo-2-phenylethyl)-5-hydroxy-1,3-bis[[3-(hydroxymethyl)phenyl]methyl]-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.19366 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.20094 249.0
[M+Na]+ 651.18288 251.7
[M-H]- 627.18638 257.8
[M+NH4]+ 646.22748 248.4
[M+K]+ 667.15682 237.7
[M+H-H2O]+ 611.19092 241.8
[M+HCOO]- 673.19186 255.3
[M+CH3COO]- 687.20751 252.5
[M+Na-2H]- 649.16833 243.7
[M]+ 628.19311 262.9
[M]- 628.19421 262.9
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.