CID 46881990

Chembl1077332

Structural Information

Molecular Formula
C44H41N7O4S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C6=CSC=N6)N=C2C(=O)C7=CC8=C(C=C7)N(C(=N8)C9=COC=C9)C1CCCC1
InChI
InChI=1S/C44H41N7O4S/c52-32-12-13-34-33(21-32)29(22-45-34)20-35(38-24-56-25-46-38)49-44(54)27-11-15-40-37(19-27)48-43(51(40)31-6-2-1-3-7-31)41(53)26-10-14-39-36(18-26)47-42(28-16-17-55-23-28)50(39)30-8-4-5-9-30/h10-19,21-25,30-31,35,45,52H,1-9,20H2,(H,49,54)/t35-/m0/s1
InChIKey
KTZSOEDTHQPPKI-DHUJRADRSA-N
Compound name
1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

763.29407 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.30135 227.9
[M+Na]+ 786.28329 231.7
[M-H]- 762.28679 249.1
[M+NH4]+ 781.32789 228.0
[M+K]+ 802.25723 230.9
[M+H-H2O]+ 746.29133 226.2
[M+HCOO]- 808.29227 236.6
[M+CH3COO]- 822.30792 233.6
[M+Na-2H]- 784.26874 214.7
[M]+ 763.29352 234.6
[M]- 763.29462 234.6
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.