CID 473096

Bdbm7091

Structural Information

Molecular Formula
C48H50N8O5
SMILES
CCCCCC[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/C48H50N8O5/c1-2-3-4-8-25-40-42(57)43(58)41(28-31-15-6-5-7-16-31)56(30-33-18-14-20-35(27-33)45(60)54-47-51-38-23-11-12-24-39(38)52-47)48(61)55(40)29-32-17-13-19-34(26-32)44(59)53-46-49-36-21-9-10-22-37(36)50-46/h5-7,9-24,26-27,40-43,57-58H,2-4,8,25,28-30H2,1H3,(H2,49,50,53,59)(H2,51,52,54,60)/t40-,41-,42+,43+/m1/s1
InChIKey
IBYKYUOLRZSYBB-PGBQSJHVSA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4-benzyl-7-hexyl-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

818.39044 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.39772 283.6
[M+Na]+ 841.37966 283.8
[M-H]- 817.38316 294.0
[M+NH4]+ 836.42426 271.9
[M+K]+ 857.35360 280.4
[M+H-H2O]+ 801.38770 268.5
[M+HCOO]- 863.38864 287.9
[M+CH3COO]- 877.40429 281.8
[M+Na-2H]- 839.36511 247.3
[M]+ 818.38989 271.9
[M]- 818.39099 271.9
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.