CID 46881989

Chembl1077331

Structural Information

Molecular Formula
C42H40N6O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C(=O)C6=CC7=C(C=C6)N(C(=N7)C8=COC=C8)C9CCCC9
InChI
InChI=1S/C42H40N6O6/c49-30-12-13-32-31(21-30)27(22-43-32)20-35(42(52)53)46-41(51)25-11-15-37-34(19-25)45-40(48(37)29-6-2-1-3-7-29)38(50)24-10-14-36-33(18-24)44-39(26-16-17-54-23-26)47(36)28-8-4-5-9-28/h10-19,21-23,28-29,35,43,49H,1-9,20H2,(H,46,51)(H,52,53)/t35-/m0/s1
InChIKey
TXPJNKHKWZCOOP-DHUJRADRSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.3009 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.30818 231.7
[M+Na]+ 747.29012 231.1
[M-H]- 723.29362 248.0
[M+NH4]+ 742.33472 229.5
[M+K]+ 763.26406 229.7
[M+H-H2O]+ 707.29816 225.9
[M+HCOO]- 769.29910 238.8
[M+CH3COO]- 783.31475 235.1
[M+Na-2H]- 745.27557 229.0
[M]+ 724.30035 261.3
[M]- 724.30145 261.3
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.