Ns00116707 (C31H38N2O3)

Structural Information

Molecular Formula

SMILES

CC(CO)(C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3)O

InChI

InChI=1S/C31H38N2O3/c1-31(35,21-34)26-13-14-27(36-2)25(19-26)20-32-29-24-15-17-33(18-16-24)30(29)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,24,28-30,32,34-35H,15-18,20-21H2,1-2H3

InChIKey

MVXRTLWIKNHZBT-UHFFFAOYSA-N

Compound name

2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propane-1,2-diol

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]+	487.295516	215.0
[M+Na]+	509.277458	212.8
[M-H]-	485.280964	214.9
[M+NH4]+	504.322063	222.3
[M+K]+	525.251398	207.5
[M+H-H2O]+	469.285500	204.0
[M+HCOO]-	531.286441	217.7
[M+CH3COO]-	545.302091	217.6
[M+Na-2H]-	507.262906	220.5
[M]+	486.28769142	213.9
[M]-	486.28878858	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.295516

215.0

[M+Na]+

509.277458

212.8

[M-H]-

485.280964

214.9

[M+NH4]+

504.322063

222.3

[M+K]+

525.251398

207.5

[M+H-H2O]+

469.285500

204.0

[M+HCOO]-

531.286441

217.7

[M+CH3COO]-

545.302091

217.6

[M+Na-2H]-

507.262906

220.5

[M]+

486.28769142

213.9

[M]-

486.28878858

213.9

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

Ns00116707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe