CID 473088

Chembl11180

Structural Information

Molecular Formula
C47H56N8O5
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)CCCCCC)O)O
InChI
InChI=1S/C47H56N8O5/c1-3-5-7-9-25-39-41(56)42(57)40(26-10-8-6-4-2)55(30-32-18-16-20-34(28-32)44(59)53-46-50-37-23-13-14-24-38(37)51-46)47(60)54(39)29-31-17-15-19-33(27-31)43(58)52-45-48-35-21-11-12-22-36(35)49-45/h11-24,27-28,39-42,56-57H,3-10,25-26,29-30H2,1-2H3,(H2,48,49,52,58)(H2,50,51,53,59)/t39-,40-,41+,42+/m1/s1
InChIKey
IUVJUTKIAUWSDH-GLGKVNTQSA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4,7-dihexyl-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

812.4374 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.44468 290.8
[M+Na]+ 835.42662 290.4
[M-H]- 811.43012 298.3
[M+NH4]+ 830.47122 279.7
[M+K]+ 851.40056 286.9
[M+H-H2O]+ 795.43466 275.8
[M+HCOO]- 857.43560 294.6
[M+CH3COO]- 871.45125 288.4
[M+Na-2H]- 833.41207 254.5
[M]+ 812.43685 289.7
[M]- 812.43795 289.7
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.