PubChemLite - Chembl443936 (C36H42N4O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(C6=CC=CC=C6)C(=O)O)C7=CC=CC=C7

InChI

InChI=1S/C36H42N4O2/c1-26-37-32-14-8-9-15-33(32)40(26)31-24-29-16-17-30(25-31)39(29)23-20-36(28-12-6-3-7-13-28)18-21-38(22-19-36)34(35(41)42)27-10-4-2-5-11-27/h2-15,29-31,34H,16-25H2,1H3,(H,41,42)/t29-,30+,31?,34?

InChIKey

UHFCAQNLJVXUIU-RNUQGJNHSA-N

Compound name

2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid

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]+	563.33803	236.2
[M+Na]+	585.31997	236.9
[M-H]-	561.32347	243.7
[M+NH4]+	580.36457	240.0
[M+K]+	601.29391	228.2
[M+H-H2O]+	545.32801	221.1
[M+HCOO]-	607.32895	240.1
[M+CH3COO]-	621.34460	238.5
[M+Na-2H]-	583.30542	228.2
[M]+	562.33020	230.0
[M]-	562.33130	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.33803

236.2

[M+Na]+

585.31997

236.9

[M-H]-

561.32347

243.7

[M+NH4]+

580.36457

240.0

[M+K]+

601.29391

228.2

[M+H-H2O]+

545.32801

221.1

[M+HCOO]-

607.32895

240.1

[M+CH3COO]-

621.34460

238.5

[M+Na-2H]-

583.30542

228.2

[M]+

562.33020

230.0

[M]-

562.33130

230.0

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

Chembl443936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe