CID 464298

183860-48-2

Structural Information

Molecular Formula
C47H44N4O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=CC=CC=C4)CC5=CC(=CC=C5)C(=O)NC6=CC=CC=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C47H44N4O5/c52-43-41(29-33-15-5-1-6-16-33)50(31-35-19-13-21-37(27-35)45(54)48-39-23-9-3-10-24-39)47(56)51(42(44(43)53)30-34-17-7-2-8-18-34)32-36-20-14-22-38(28-36)46(55)49-40-25-11-4-12-26-40/h1-28,41-44,52-53H,29-32H2,(H,48,54)(H,49,55)/t41-,42-,43+,44+/m1/s1
InChIKey
DEIXMKHNHSPTMM-QHQGJXSCSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(phenylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-phenylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.3312 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.33848 284.0
[M+Na]+ 767.32042 281.4
[M-H]- 743.32392 297.4
[M+NH4]+ 762.36502 273.8
[M+K]+ 783.29436 280.8
[M+H-H2O]+ 727.32846 267.6
[M+HCOO]- 789.32940 292.7
[M+CH3COO]- 803.34505 282.7
[M+Na-2H]- 765.30587 277.7
[M]+ 744.33065 275.7
[M]- 744.33175 275.7
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.