CID 3009310

167826-35-9

Structural Information

Molecular Formula
C43H52N4O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCNC(=O)C3=CC=CC=C3)CCCCCNC(=O)C4=CC=CC=C4)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C43H52N4O5/c48-39-37(31-33-19-7-1-8-20-33)46(29-17-5-15-27-44-41(50)35-23-11-3-12-24-35)43(52)47(38(40(39)49)32-34-21-9-2-10-22-34)30-18-6-16-28-45-42(51)36-25-13-4-14-26-36/h1-4,7-14,19-26,37-40,48-49H,5-6,15-18,27-32H2,(H,44,50)(H,45,51)/t37-,38-,39+,40+/m1/s1
InChIKey
HVCGCQVDUHANJA-WESAGZJESA-N
Compound name
N-[5-[(4R,5S,6S,7R)-3-(5-benzamidopentyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 276.8
[M+Na]+ 727.38302 272.3
[M-H]- 703.38652 284.7
[M+NH4]+ 722.42762 268.9
[M+K]+ 743.35696 271.4
[M+H-H2O]+ 687.39106 261.5
[M+HCOO]- 749.39200 285.7
[M+CH3COO]- 763.40765 278.1
[M+Na-2H]- 725.36847 269.3
[M]+ 704.39325 271.8
[M]- 704.39435 271.8
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.