CID 135435039

Chembl340515

Structural Information

Molecular Formula
C42H40N8O
SMILES
C1CCC(C1)NC(=N)C2=CC3=C(C=C2)NC(=N3)C4=CC=C(C=C4)C5=CC=C(O5)C6=CC=C(C=C6)C7=NC8=C(N7)C=CC(=C8)C(=N)NC9CCCC9
InChI
InChI=1S/C42H40N8O/c43-39(45-31-5-1-2-6-31)29-17-19-33-35(23-29)49-41(47-33)27-13-9-25(10-14-27)37-21-22-38(51-37)26-11-15-28(16-12-26)42-48-34-20-18-30(24-36(34)50-42)40(44)46-32-7-3-4-8-32/h9-24,31-32H,1-8H2,(H2,43,45)(H2,44,46)(H,47,49)(H,48,50)
InChIKey
GXGKGYYPDUFTLY-UHFFFAOYSA-N
Compound name
N-cyclopentyl-2-[4-[5-[4-[5-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

672.3325 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.33978 216.1
[M+Na]+ 695.32172 216.2
[M-H]- 671.32522 235.8
[M+NH4]+ 690.36632 216.8
[M+K]+ 711.29566 210.7
[M+H-H2O]+ 655.32976 208.5
[M+HCOO]- 717.33070 231.8
[M+CH3COO]- 731.34635 221.1
[M+Na-2H]- 693.30717 209.1
[M]+ 672.33195 212.5
[M]- 672.33305 212.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.