CID 467729

Chembl436577

Structural Information

Molecular Formula
C41H42N4O6
SMILES
COC1=CC(=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC4=CC=CC=N4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)OC
InChI
InChI=1S/C41H42N4O6/c1-50-33-21-31(22-34(25-33)51-2)27-45-36(24-29-14-7-4-8-15-29)39(47)38(46)35(23-28-12-5-3-6-13-28)44(41(45)49)26-30-16-11-17-32(20-30)40(48)43-37-18-9-10-19-42-37/h3-22,25,35-36,38-39,46-47H,23-24,26-27H2,1-2H3,(H,42,43,48)/t35-,36-,38+,39+/m1/s1
InChIKey
WCKIUOTZGKZJKC-DDLQZHSQSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3,5-dimethoxyphenyl)methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-pyridin-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.3104 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.31768 274.4
[M+Na]+ 709.29962 274.6
[M-H]- 685.30312 285.5
[M+NH4]+ 704.34422 266.2
[M+K]+ 725.27356 274.4
[M+H-H2O]+ 669.30766 257.6
[M+HCOO]- 731.30860 282.9
[M+CH3COO]- 745.32425 274.7
[M+Na-2H]- 707.28507 267.8
[M]+ 686.30985 270.5
[M]- 686.31095 270.5
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.