PubChemLite - Chembl445003 (C33H45N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H45N5O/c1-24-34-29-12-8-9-13-30(29)38(24)28-22-26-14-15-27(23-28)37(26)21-18-33(25-10-6-5-7-11-25)16-19-36(20-17-33)31(39)35-32(2,3)4/h5-13,26-28H,14-23H2,1-4H3,(H,35,39)/t26-,27+,28?

InChIKey

UGRIWINFSBETFP-FITHBNAOSA-N

Compound name

N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide

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]+	528.36968	233.8
[M+Na]+	550.35162	235.7
[M-H]-	526.35512	240.0
[M+NH4]+	545.39622	240.9
[M+K]+	566.32556	227.9
[M+H-H2O]+	510.35966	220.6
[M+HCOO]-	572.36060	239.6
[M+CH3COO]-	586.37625	237.3
[M+Na-2H]-	548.33707	229.0
[M]+	527.36185	229.3
[M]-	527.36295	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.36968

233.8

[M+Na]+

550.35162

235.7

[M-H]-

526.35512

240.0

[M+NH4]+

545.39622

240.9

[M+K]+

566.32556

227.9

[M+H-H2O]+

510.35966

220.6

[M+HCOO]-

572.36060

239.6

[M+CH3COO]-

586.37625

237.3

[M+Na-2H]-

548.33707

229.0

[M]+

527.36185

229.3

[M]-

527.36295

229.3

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

Chembl445003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe