CID 466600

(5r,6r)-1,5-dibenzyl-6-hydroxy-2,4-bis[(3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C34H37N3O4
SMILES
COC1=CC=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=CC=C3)OC)CC4=CC=CC=C4)O)CC5=CC=CC=C5
InChI
InChI=1S/C34H37N3O4/c1-40-30-17-9-15-28(19-30)23-36-32(21-26-11-5-3-6-12-26)33(38)25-35(22-27-13-7-4-8-14-27)37(34(36)39)24-29-16-10-18-31(20-29)41-2/h3-20,32-33,38H,21-25H2,1-2H3/t32-,33-/m1/s1
InChIKey
POTVKRBLAIMCGT-CZNDPXEESA-N
Compound name
(5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.2784 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.28568 244.5
[M+Na]+ 574.26762 247.3
[M-H]- 550.27112 254.1
[M+NH4]+ 569.31222 243.0
[M+K]+ 590.24156 245.1
[M+H-H2O]+ 534.27566 229.2
[M+HCOO]- 596.27660 255.6
[M+CH3COO]- 610.29225 248.0
[M+Na-2H]- 572.25307 240.0
[M]+ 551.27785 241.3
[M]- 551.27895 241.3
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.