CID 464702

Chembl57707

Structural Information

Molecular Formula
C34H39N5O4
SMILES
CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC(=CC=C2)C(=O)NC3=NC=CN3)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C34H39N5O4/c1-2-3-19-38-28(21-24-11-6-4-7-12-24)30(40)31(41)29(22-25-13-8-5-9-14-25)39(34(38)43)23-26-15-10-16-27(20-26)32(42)37-33-35-17-18-36-33/h4-18,20,28-31,40-41H,2-3,19,21-23H2,1H3,(H2,35,36,37,42)/t28-,29-,30+,31+/m1/s1
InChIKey
DNHYOPVNRBAZMG-VKONIRKNSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-butyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(1H-imidazol-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.30023 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.30751 247.3
[M+Na]+ 604.28945 248.3
[M-H]- 580.29295 254.6
[M+NH4]+ 599.33405 243.8
[M+K]+ 620.26339 245.1
[M+H-H2O]+ 564.29749 232.5
[M+HCOO]- 626.29843 255.9
[M+CH3COO]- 640.31408 249.0
[M+Na-2H]- 602.27490 240.0
[M]+ 581.29968 241.0
[M]- 581.30078 241.0
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.