CID 462995

(5r,6r)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C39H46N4O8
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C4=CC=C(C=C4)OCCN5CCOCC5)O)CC6=CC=CC=C6)O
InChI
InChI=1S/C39H46N4O8/c1-48-37-23-29(8-14-34(37)44)25-41-33(22-28-6-4-3-5-7-28)36(46)27-42(43(39(41)47)26-30-9-15-35(45)38(24-30)49-2)31-10-12-32(13-11-31)51-21-18-40-16-19-50-20-17-40/h3-15,23-24,33,36,44-46H,16-22,25-27H2,1-2H3/t33-,36-/m1/s1
InChIKey
VRQDJARIIAZBQM-YYFXGUOYSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.33154 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.33882 275.3
[M+Na]+ 721.32076 274.4
[M-H]- 697.32426 284.2
[M+NH4]+ 716.36536 263.7
[M+K]+ 737.29470 276.0
[M+H-H2O]+ 681.32880 257.2
[M+HCOO]- 743.32974 277.1
[M+CH3COO]- 757.34539 274.2
[M+Na-2H]- 719.30621 266.5
[M]+ 698.33099 271.1
[M]- 698.33209 271.1
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.