CID 471321

(4r,5s,6r)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-(1-hydroxy-2-phenyl-ethyl)hexahydropyrimidin-2-one

Structural Information

Molecular Formula
C27H34N2O3
SMILES
C1CC1CN2[C@@H]([C@@H]([C@H](N(C2=O)CC3CC3)C(CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C27H34N2O3/c30-24(16-20-9-5-2-6-10-20)25-26(31)23(15-19-7-3-1-4-8-19)28(17-21-11-12-21)27(32)29(25)18-22-13-14-22/h1-10,21-26,30-31H,11-18H2/t23-,24?,25-,26+/m1/s1
InChIKey
PQMBODHCTIXNLD-TZZBBBQFSA-N
Compound name
(4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-(1-hydroxy-2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.25696 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.26424 205.5
[M+Na]+ 457.24618 208.8
[M-H]- 433.24968 213.2
[M+NH4]+ 452.29078 201.4
[M+K]+ 473.22012 202.9
[M+H-H2O]+ 417.25422 196.6
[M+HCOO]- 479.25516 216.5
[M+CH3COO]- 493.27081 209.3
[M+Na-2H]- 455.23163 200.7
[M]+ 434.25641 205.6
[M]- 434.25751 205.6
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.