CID 473089

Bdbm7083

Structural Information

Molecular Formula
C47H52N8O5
SMILES
C1CCC(CC1)[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=NC5=CC=CC=C5N4)CC6=CC(=CC=C6)C(=O)NC7=NC8=CC=CC=C8N7)C9CCCCC9)O)O
InChI
InChI=1S/C47H52N8O5/c56-41-39(31-15-3-1-4-16-31)54(27-29-13-11-19-33(25-29)43(58)52-45-48-35-21-7-8-22-36(35)49-45)47(60)55(40(42(41)57)32-17-5-2-6-18-32)28-30-14-12-20-34(26-30)44(59)53-46-50-37-23-9-10-24-38(37)51-46/h7-14,19-26,31-32,39-42,56-57H,1-6,15-18,27-28H2,(H2,48,49,52,58)(H2,50,51,53,59)/t39-,40-,41+,42+/m1/s1
InChIKey
NMIMFKATLFLNPM-GLGKVNTQSA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4,7-dicyclohexyl-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

808.40607 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.41335 239.9
[M+Na]+ 831.39529 242.7
[M-H]- 807.39879 230.9
[M+NH4]+ 826.43989 238.6
[M+K]+ 847.36923 227.3
[M+H-H2O]+ 791.40333 254.9
[M+HCOO]- 853.40427 240.1
[M+CH3COO]- 867.41992 243.5
[M+Na-2H]- 829.38074 242.7
[M]+ 808.40552 262.0
[M]- 808.40662 262.0
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.