PubChemLite - Bazedoxifene (C30H34N2O3)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O

InChI

InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3

InChIKey

UCJGJABZCDBEDK-UHFFFAOYSA-N

Compound name

1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-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]+	471.26424	224.5
[M+Na]+	493.24618	237.6
[M+NH4]+	488.29078	230.5
[M+K]+	509.22012	230.8
[M-H]-	469.24968	230.9
[M+Na-2H]-	491.23163	231.3
[M]+	470.25641	228.3
[M]-	470.25751	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.26424

224.5

[M+Na]+

493.24618

237.6

[M+NH4]+

488.29078

230.5

[M+K]+

509.22012

230.8

[M-H]-

469.24968

230.9

[M+Na-2H]-

491.23163

231.3

[M]+

470.25641

228.3

[M]-

470.25751

228.3

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

Bazedoxifene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe