CID 473094

Bdbm7089

Structural Information

Molecular Formula
C44H42N8O5
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)CC8=CC=CC=C8)O)O
InChI
InChI=1S/C44H42N8O5/c1-2-36-38(53)39(54)37(24-27-12-4-3-5-13-27)52(26-29-15-11-17-31(23-29)41(56)50-43-47-34-20-8-9-21-35(34)48-43)44(57)51(36)25-28-14-10-16-30(22-28)40(55)49-42-45-32-18-6-7-19-33(32)46-42/h3-23,36-39,53-54H,2,24-26H2,1H3,(H2,45,46,49,55)(H2,47,48,50,56)/t36-,37-,38+,39+/m1/s1
InChIKey
WWYHZIBXQFYYRM-AJWAGCPHSA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4-benzyl-7-ethyl-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

762.3278 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.33508 272.1
[M+Na]+ 785.31702 274.2
[M-H]- 761.32052 283.3
[M+NH4]+ 780.36162 262.5
[M+K]+ 801.29096 271.0
[M+H-H2O]+ 745.32506 257.6
[M+HCOO]- 807.32600 277.7
[M+CH3COO]- 821.34165 271.8
[M+Na-2H]- 783.30247 237.1
[M]+ 762.32725 268.3
[M]- 762.32835 268.3
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.