CID 6483248

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

Structural Information

Molecular Formula
C39H38ClFN8O2
SMILES
CN1CCN(CC1)C(=O)C2=CC(=C(C=C2)C3=CC(=C(C=C3)F)Cl)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8
InChI
InChI=1S/C39H38ClFN8O2/c1-47-17-19-48(20-18-47)39(50)28-9-14-32(26-10-15-34(41)33(40)22-26)29(21-28)24-51-31-12-7-25(8-13-31)38-42-35-23-27(37-43-45-46-44-37)11-16-36(35)49(38)30-5-3-2-4-6-30/h7-16,21-23,30H,2-6,17-20,24H2,1H3,(H,43,44,45,46)
InChIKey
JFAKAFIDLXKVET-UHFFFAOYSA-N
Compound name
[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.27905 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.28633 258.6
[M+Na]+ 727.26827 262.1
[M-H]- 703.27177 267.2
[M+NH4]+ 722.31287 248.8
[M+K]+ 743.24221 249.9
[M+H-H2O]+ 687.27631 238.5
[M+HCOO]- 749.27725 255.1
[M+CH3COO]- 763.29290 258.0
[M+Na-2H]- 725.25372 247.4
[M]+ 704.27850 254.0
[M]- 704.27960 254.0
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.