PubChemLite - Crn04894 (C33H42F3N5O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CN(CCN1C2=C(N=C(C=C2)C3=CC=CC=C3OCC)C(=O)N[C@@H]4CN5CCC4CC5)C(=O)C6(CCC6)C(F)(F)F

InChI

InChI=1S/C33H42F3N5O3/c1-3-23-20-40(31(43)32(14-7-15-32)33(34,35)36)18-19-41(23)27-11-10-25(24-8-5-6-9-28(24)44-4-2)37-29(27)30(42)38-26-21-39-16-12-22(26)13-17-39/h5-6,8-11,22-23,26H,3-4,7,12-21H2,1-2H3,(H,38,42)/t23-,26-/m1/s1

InChIKey

QJRFBKYETDVAJQ-ZEQKJWHPSA-N

Compound name

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-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]+	614.33128	240.1
[M+Na]+	636.31322	242.1
[M+NH4]+	631.35782	240.8
[M+K]+	652.28716	235.9
[M-H]-	612.31672	235.5
[M+Na-2H]-	634.29867	235.8
[M]+	613.32345	237.7
[M]-	613.32455	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.33128

240.1

[M+Na]+

636.31322

242.1

[M+NH4]+

631.35782

240.8

[M+K]+

652.28716

235.9

[M-H]-

612.31672

235.5

[M+Na-2H]-

634.29867

235.8

[M]+

613.32345

237.7

[M]-

613.32455

237.7

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

Crn04894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe