CID 464700

Chembl412862

Structural Information

Molecular Formula
C34H37N5O4
SMILES
C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC4=NC=CN4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C34H37N5O4/c40-30-28(19-23-8-3-1-4-9-23)38(21-25-14-15-25)34(43)39(29(31(30)41)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(42)37-33-35-16-17-36-33/h1-13,16-18,25,28-31,40-41H,14-15,19-22H2,(H2,35,36,37,42)/t28-,29-,30+,31+/m1/s1
InChIKey
OMGSSZKVQUJYTF-VKONIRKNSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-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

579.28455 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.29183 237.5
[M+Na]+ 602.27377 239.9
[M-H]- 578.27727 247.1
[M+NH4]+ 597.31837 230.4
[M+K]+ 618.24771 235.8
[M+H-H2O]+ 562.28181 225.0
[M+HCOO]- 624.28275 247.5
[M+CH3COO]- 638.29840 239.6
[M+Na-2H]- 600.25922 231.0
[M]+ 579.28400 232.5
[M]- 579.28510 232.5
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.