CID 464293

183860-43-7

Structural Information

Molecular Formula
C43H52N4O5
SMILES
CCCCNC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NCCCC)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C43H52N4O5/c1-3-5-23-44-41(50)35-21-13-19-33(25-35)29-46-37(27-31-15-9-7-10-16-31)39(48)40(49)38(28-32-17-11-8-12-18-32)47(43(46)52)30-34-20-14-22-36(26-34)42(51)45-24-6-4-2/h7-22,25-26,37-40,48-49H,3-6,23-24,27-30H2,1-2H3,(H,44,50)(H,45,51)/t37-,38-,39+,40+/m1/s1
InChIKey
ZBAREFVKRAICLD-WESAGZJESA-N
Compound name
N-butyl-3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-(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

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.40108 280.0
[M+Na]+ 727.38302 277.0
[M-H]- 703.38652 288.7
[M+NH4]+ 722.42762 272.6
[M+K]+ 743.35696 276.7
[M+H-H2O]+ 687.39106 264.9
[M+HCOO]- 749.39200 288.8
[M+CH3COO]- 763.40765 280.9
[M+Na-2H]- 725.36847 270.9
[M]+ 704.39325 275.9
[M]- 704.39435 275.9
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.