CID 473086

Bdbm7080

Structural Information

Molecular Formula
C39H40N8O5
SMILES
CC[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2=CC(=CC=C2)C(=O)NC3=NC4=CC=CC=C4N3)CC5=CC(=CC=C5)C(=O)NC6=NC7=CC=CC=C7N6)CC)O)O
InChI
InChI=1S/C39H40N8O5/c1-3-31-33(48)34(49)32(4-2)47(22-24-12-10-14-26(20-24)36(51)45-38-42-29-17-7-8-18-30(29)43-38)39(52)46(31)21-23-11-9-13-25(19-23)35(50)44-37-40-27-15-5-6-16-28(27)41-37/h5-20,31-34,48-49H,3-4,21-22H2,1-2H3,(H2,40,41,44,50)(H2,42,43,45,51)/t31-,32-,33+,34+/m1/s1
InChIKey
DWFBAIALVWQHRX-WZJLIZBTSA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4,7-diethyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.3122 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.31948 266.3
[M+Na]+ 723.30142 269.8
[M-H]- 699.30492 275.4
[M+NH4]+ 718.34602 259.6
[M+K]+ 739.27536 266.8
[M+H-H2O]+ 683.30946 252.5
[M+HCOO]- 745.31040 272.7
[M+CH3COO]- 759.32605 267.0
[M+Na-2H]- 721.28687 260.4
[M]+ 700.31165 263.6
[M]- 700.31275 263.6
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.