CID 6483221

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

Structural Information

Molecular Formula
C39H38ClN7O3
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)Cl
InChI
InChI=1S/C39H38ClN7O3/c40-30-12-6-25(7-13-30)34-16-10-28(39(49)46-20-18-32(48)19-21-46)22-29(34)24-50-33-14-8-26(9-15-33)38-41-35-23-27(37-42-44-45-43-37)11-17-36(35)47(38)31-4-2-1-3-5-31/h6-17,22-23,31-32,48H,1-5,18-21,24H2,(H,42,43,44,45)
InChIKey
PJOBYUSDQMDVNP-UHFFFAOYSA-N
Compound name
[4-(4-chlorophenyl)-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

687.27246 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.27974 251.1
[M+Na]+ 710.26168 253.0
[M-H]- 686.26518 260.8
[M+NH4]+ 705.30628 242.4
[M+K]+ 726.23562 242.3
[M+H-H2O]+ 670.26972 232.9
[M+HCOO]- 732.27066 248.9
[M+CH3COO]- 746.28631 251.0
[M+Na-2H]- 708.24713 241.6
[M]+ 687.27191 246.2
[M]- 687.27301 246.2
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.