PubChemLite - [3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)phenyl]-(4-hydroxy-1-piperidyl)methanone (C41H43N7O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)N3CCC(CC3)O)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8)OC

InChI

InChI=1S/C41H43N7O5/c1-51-37-17-12-27(24-38(37)52-2)34-15-10-29(41(50)47-20-18-32(49)19-21-47)22-30(34)25-53-33-13-8-26(9-14-33)40-42-35-23-28(39-43-45-46-44-39)11-16-36(35)48(40)31-6-4-3-5-7-31/h8-17,22-24,31-32,49H,3-7,18-21,25H2,1-2H3,(H,43,44,45,46)

InChIKey

FMJASIYAILLXEG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	714.33988	257.1
[M+Na]+	736.32182	257.2
[M-H]-	712.32532	267.4
[M+NH4]+	731.36642	246.3
[M+K]+	752.29576	248.7
[M+H-H2O]+	696.32986	239.6
[M+HCOO]-	758.33080	258.6
[M+CH3COO]-	772.34645	256.5
[M+Na-2H]-	734.30727	247.2
[M]+	713.33205	252.8
[M]-	713.33315	252.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.33988

257.1

[M+Na]+

736.32182

257.2

[M-H]-

712.32532

267.4

[M+NH4]+

731.36642

246.3

[M+K]+

752.29576

248.7

[M+H-H2O]+

696.32986

239.6

[M+HCOO]-

758.33080

258.6

[M+CH3COO]-

772.34645

256.5

[M+Na-2H]-

734.30727

247.2

[M]+

713.33205

252.8

[M]-

713.33315

252.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe