CID 6483253

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

Structural Information

Molecular Formula
C39H37ClFN7O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C4=NNN=N4)N=C2C5=CC=C(C=C5)OCC6=C(C=CC(=C6)C(=O)N7CCC(CC7)O)C8=CC(=C(C=C8)F)Cl
InChI
InChI=1S/C39H37ClFN7O3/c40-33-21-25(9-14-34(33)41)32-13-8-27(39(50)47-18-16-30(49)17-19-47)20-28(32)23-51-31-11-6-24(7-12-31)38-42-35-22-26(37-43-45-46-44-37)10-15-36(35)48(38)29-4-2-1-3-5-29/h6-15,20-22,29-30,49H,1-5,16-19,23H2,(H,43,44,45,46)
InChIKey
USYAGSHDNOYYDG-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-hydroxypiperidin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.26306 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.27034 255.8
[M+Na]+ 728.25228 258.6
[M-H]- 704.25578 264.7
[M+NH4]+ 723.29688 246.6
[M+K]+ 744.22622 247.4
[M+H-H2O]+ 688.26032 237.0
[M+HCOO]- 750.26126 252.6
[M+CH3COO]- 764.27691 255.4
[M+Na-2H]- 726.23773 245.0
[M]+ 705.26251 250.8
[M]- 705.26361 250.8
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.