CID 462992

(5r,6r)-1,5-dibenzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methylbenzyl)-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C34H37N3O4
SMILES
CC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)C)CC4=CC=CC=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C34H37N3O4/c1-24-17-28(13-15-31(24)38)21-36-30(19-26-9-5-3-6-10-26)33(40)23-35(20-27-11-7-4-8-12-27)37(34(36)41)22-29-14-16-32(39)25(2)18-29/h3-18,30,33,38-40H,19-23H2,1-2H3/t30-,33-/m1/s1
InChIKey
PHZUFQMBVJKXGE-LXANVCGNSA-N
Compound name
(5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methylphenyl)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 246.1
[M+Na]+ 574.26762 249.7
[M-H]- 550.27112 254.3
[M+NH4]+ 569.31222 244.0
[M+K]+ 590.24156 247.0
[M+H-H2O]+ 534.27566 231.9
[M+HCOO]- 596.27660 254.6
[M+CH3COO]- 610.29225 249.1
[M+Na-2H]- 572.25307 239.7
[M]+ 551.27785 240.9
[M]- 551.27895 240.9
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.