CID 464704

Chembl291677

Structural Information

Molecular Formula
C41H40N8O5
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=NC=CN4)CC5=CC(=CC=C5)C(=O)NC6=NC=CN6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
InChIKey
XFNBBSJRWLSLFP-NWJWHWDBSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(1H-imidazol-2-ylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-(1H-imidazol-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

724.3122 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.31948 262.5
[M+Na]+ 747.30142 262.3
[M-H]- 723.30492 274.2
[M+NH4]+ 742.34602 251.7
[M+K]+ 763.27536 259.4
[M+H-H2O]+ 707.30946 246.5
[M+HCOO]- 769.31040 269.6
[M+CH3COO]- 783.32605 262.1
[M+Na-2H]- 745.28687 255.8
[M]+ 724.31165 255.6
[M]- 724.31275 255.6
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.