CID 473087

Bdbm7081

Structural Information

Molecular Formula
C43H48N8O5
SMILES
CC(C)C[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(C)C)O)O
InChI
InChI=1S/C43H48N8O5/c1-25(2)19-35-37(52)38(53)36(20-26(3)4)51(24-28-12-10-14-30(22-28)40(55)49-42-46-33-17-7-8-18-34(33)47-42)43(56)50(35)23-27-11-9-13-29(21-27)39(54)48-41-44-31-15-5-6-16-32(31)45-41/h5-18,21-22,25-26,35-38,52-53H,19-20,23-24H2,1-4H3,(H2,44,45,48,54)(H2,46,47,49,55)/t35-,36-,37+,38+/m1/s1
InChIKey
OLRXMFAOSDZYQZ-RNATXAOGSA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-4,7-bis(2-methylpropyl)-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

756.37476 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.38204 276.0
[M+Na]+ 779.36398 246.2
[M-H]- 755.36748 284.7
[M+NH4]+ 774.40858 267.0
[M+K]+ 795.33792 275.3
[M+H-H2O]+ 739.37202 262.6
[M+HCOO]- 801.37296 243.6
[M+CH3COO]- 815.38861 246.9
[M+Na-2H]- 777.34943 245.1
[M]+ 756.37421 269.5
[M]- 756.37531 269.5
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.