PubChemLite - Azd-9164 (C29H38FN2O2)

Structural Information

Molecular Formula

SMILES

C[C@](C1=CC=CC=C1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CCC4=CC=C(C=C4)F)N5CCCCC5

InChI

InChI=1S/C29H38FN2O2/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1

InChIKey

FNYFFCOCVNTJCD-NNMXADRKSA-N

Compound name

[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

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]+	466.29900	213.1
[M+Na]+	488.28094	210.0
[M-H]-	464.28444	211.8
[M+NH4]+	483.32554	222.5
[M+K]+	504.25488	198.5
[M+H-H2O]+	448.28898	200.7
[M+HCOO]-	510.28992	211.3
[M+CH3COO]-	524.30557	230.5
[M+Na-2H]-	486.26639	219.0
[M]+	465.29117	206.0
[M]-	465.29227	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.29900

213.1

[M+Na]+

488.28094

210.0

[M-H]-

464.28444

211.8

[M+NH4]+

483.32554

222.5

[M+K]+

504.25488

198.5

[M+H-H2O]+

448.28898

200.7

[M+HCOO]-

510.28992

211.3

[M+CH3COO]-

524.30557

230.5

[M+Na-2H]-

486.26639

219.0

[M]+

465.29117

206.0

[M]-

465.29227

206.0

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

Azd-9164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe