PubChemLite - Ns00116871 (C31H38N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H38N2O2/c1-22(21-34)26-13-14-28(35-2)27(19-26)20-32-30-25-15-17-33(18-16-25)31(30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,22,25,29-32,34H,15-18,20-21H2,1-2H3

InChIKey

LTBGJXWZYWSBIQ-UHFFFAOYSA-N

Compound name

2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol

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]+	471.30061	211.4
[M+Na]+	493.28255	209.0
[M-H]-	469.28605	212.2
[M+NH4]+	488.32715	219.8
[M+K]+	509.25649	203.2
[M+H-H2O]+	453.29059	199.4
[M+HCOO]-	515.29153	215.9
[M+CH3COO]-	529.30718	214.4
[M+Na-2H]-	491.26800	214.5
[M]+	470.29278	210.1
[M]-	470.29388	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.30061

211.4

[M+Na]+

493.28255

209.0

[M-H]-

469.28605

212.2

[M+NH4]+

488.32715

219.8

[M+K]+

509.25649

203.2

[M+H-H2O]+

453.29059

199.4

[M+HCOO]-

515.29153

215.9

[M+CH3COO]-

529.30718

214.4

[M+Na-2H]-

491.26800

214.5

[M]+

470.29278

210.1

[M]-

470.29388

210.1

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

Ns00116871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe