CID 466598

(5r,6r)-2,4-bis[(hydroxymethyl)benzyl]-1,5-dibenzyl-6-hydroxy-3-oxo-1,2,4-triazacycloheptane

Structural Information

Molecular Formula
C34H37N3O4
SMILES
C1[C@H]([C@H](N(C(=O)N(N1CC2=CC=CC=C2)CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O
InChI
InChI=1S/C34H37N3O4/c38-24-30-15-11-28(12-16-30)21-36-32(19-26-7-3-1-4-8-26)33(40)23-35(20-27-9-5-2-6-10-27)37(34(36)41)22-29-13-17-31(25-39)18-14-29/h1-18,32-33,38-40H,19-25H2/t32-,33-/m1/s1
InChIKey
ZGLNLADIKLQLDI-CZNDPXEESA-N
Compound name
(5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[[4-(hydroxymethyl)phenyl]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

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.28568 244.0
[M+Na]+ 574.26762 245.9
[M-H]- 550.27112 251.3
[M+NH4]+ 569.31222 241.3
[M+K]+ 590.24156 242.8
[M+H-H2O]+ 534.27566 229.5
[M+HCOO]- 596.27660 252.5
[M+CH3COO]- 610.29225 246.3
[M+Na-2H]- 572.25307 239.0
[M]+ 551.27785 237.8
[M]- 551.27895 237.8
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.