PubChemLite - Lubabegron (C29H29N3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NC[C@@H](COC3=CC=CC=C3C4=CC=CS4)O

InChI

InChI=1S/C29H29N3O3S/c1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27/h3-16,23,32-33H,17,19-20H2,1-2H3/t23-/m0/s1

InChIKey

WIKLBKJBYSBYLL-QHCPKHFHSA-N

Compound name

2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile

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]+	500.20024	218.2
[M+Na]+	522.18218	230.1
[M+NH4]+	517.22678	221.1
[M+K]+	538.15612	219.0
[M-H]-	498.18568	217.2
[M+Na-2H]-	520.16763	224.6
[M]+	499.19241	219.3
[M]-	499.19351	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.20024

218.2

[M+Na]+

522.18218

230.1

[M+NH4]+

517.22678

221.1

[M+K]+

538.15612

219.0

[M-H]-

498.18568

217.2

[M+Na-2H]-

520.16763

224.6

[M]+

499.19241

219.3

[M]-

499.19351

219.3

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

Lubabegron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe