CID 462999

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

Structural Information

Molecular Formula
C33H37N5O3
SMILES
COC1=CC=C(C=C1)CN2C[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H37N5O3/c1-41-30-15-13-25(14-16-30)20-36-23-32(39)31(19-24-7-3-2-4-8-24)37(21-26-9-5-11-28(34)17-26)33(40)38(36)22-27-10-6-12-29(35)18-27/h2-18,31-32,39H,19-23,34-35H2,1H3/t31-,32-/m1/s1
InChIKey
GORLTTKIVNPQOJ-ROJLCIKYSA-N
Compound name
(5R,6R)-2,4-bis[(3-aminophenyl)methyl]-5-benzyl-6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.2896 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.29688 246.3
[M+Na]+ 574.27882 249.2
[M-H]- 550.28232 255.9
[M+NH4]+ 569.32342 244.4
[M+K]+ 590.25276 247.0
[M+H-H2O]+ 534.28686 231.1
[M+HCOO]- 596.28780 258.6
[M+CH3COO]- 610.30345 249.4
[M+Na-2H]- 572.26427 241.6
[M]+ 551.28905 239.7
[M]- 551.29015 239.7
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.