CID 6483260

[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone

Structural Information

Molecular Formula
C41H44N8O4
SMILES
CN1CCN(CC1)C(=O)C2=CC(=C(C=C2)C3=CC(=C(C=C3)OC)OC)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8
InChI
InChI=1S/C41H44N8O4/c1-47-19-21-48(22-20-47)41(50)30-11-16-34(28-13-18-37(51-2)38(25-28)52-3)31(23-30)26-53-33-14-9-27(10-15-33)40-42-35-24-29(39-43-45-46-44-39)12-17-36(35)49(40)32-7-5-4-6-8-32/h9-18,23-25,32H,4-8,19-22,26H2,1-3H3,(H,43,44,45,46)
InChIKey
PMTDRXLFGYYAJH-UHFFFAOYSA-N
Compound name
[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.3486 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.35588 260.1
[M+Na]+ 735.33782 261.0
[M-H]- 711.34132 270.3
[M+NH4]+ 730.38242 248.8
[M+K]+ 751.31176 251.4
[M+H-H2O]+ 695.34586 241.7
[M+HCOO]- 757.34680 261.5
[M+CH3COO]- 771.36245 259.3
[M+Na-2H]- 733.32327 249.8
[M]+ 712.34805 256.4
[M]- 712.34915 256.4
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.