CID 464294

183860-44-8

Structural Information

Molecular Formula
C43H52N4O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC(C)(C)C)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C43H52N4O5/c1-42(2,3)44-39(50)33-21-13-19-31(23-33)27-46-35(25-29-15-9-7-10-16-29)37(48)38(49)36(26-30-17-11-8-12-18-30)47(41(46)52)28-32-20-14-22-34(24-32)40(51)45-43(4,5)6/h7-24,35-38,48-49H,25-28H2,1-6H3,(H,44,50)(H,45,51)/t35-,36-,37+,38+/m1/s1
InChIKey
AJLWKZXUZZZONU-RNATXAOGSA-N
Compound name
N-tert-butyl-3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-(tert-butylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

704.3938 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.40108 277.5
[M+Na]+ 727.38302 275.3
[M-H]- 703.38652 287.0
[M+NH4]+ 722.42762 270.6
[M+K]+ 743.35696 277.1
[M+H-H2O]+ 687.39106 264.1
[M+HCOO]- 749.39200 283.5
[M+CH3COO]- 763.40765 280.9
[M+Na-2H]- 725.36847 271.6
[M]+ 704.39325 272.6
[M]- 704.39435 272.6
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.