CID 471300

Chembl286693

Structural Information

Molecular Formula
C37H38N2O4
SMILES
CC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)C)CC4=CC=CC=C4)O)CCC5=CC=CC=C5
InChI
InChI=1S/C37H38N2O4/c1-26(40)32-17-9-15-30(21-32)24-38-34(20-19-28-11-5-3-6-12-28)36(42)35(23-29-13-7-4-8-14-29)39(37(38)43)25-31-16-10-18-33(22-31)27(2)41/h3-18,21-22,34-36,42H,19-20,23-25H2,1-2H3/t34-,35-,36-/m1/s1
InChIKey
PRIFHIRAJRKFRJ-KUFDTJSHSA-N
Compound name
(4R,5R,6R)-1,3-bis[(3-acetylphenyl)methyl]-4-benzyl-5-hydroxy-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

574.28314 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.29042 246.5
[M+Na]+ 597.27236 248.0
[M-H]- 573.27586 255.9
[M+NH4]+ 592.31696 244.5
[M+K]+ 613.24630 240.0
[M+H-H2O]+ 557.28040 230.7
[M+HCOO]- 619.28134 256.3
[M+CH3COO]- 633.29699 257.8
[M+Na-2H]- 595.25781 239.0
[M]+ 574.28259 244.1
[M]- 574.28369 244.1
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.