CID 474297

(4r,5r)-1,3,4-tribenzyl-5-hydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C26H28N2O2
SMILES
C1CN(C(=O)N([C@@H]([C@@H]1O)CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C26H28N2O2/c29-25-16-17-27(19-22-12-6-2-7-13-22)26(30)28(20-23-14-8-3-9-15-23)24(25)18-21-10-4-1-5-11-21/h1-15,24-25,29H,16-20H2/t24-,25-/m1/s1
InChIKey
VDBIWUYHMCRFHO-JWQCQUIFSA-N
Compound name
(4R,5R)-1,3,4-tribenzyl-5-hydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.2151 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.22238 202.7
[M+Na]+ 423.20432 205.8
[M-H]- 399.20782 210.9
[M+NH4]+ 418.24892 208.7
[M+K]+ 439.17826 203.3
[M+H-H2O]+ 383.21236 191.1
[M+HCOO]- 445.21330 217.0
[M+CH3COO]- 459.22895 209.3
[M+Na-2H]- 421.18977 202.1
[M]+ 400.21455 196.0
[M]- 400.21565 196.0
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.