PubChemLite - Rac-n-desmethylbedaquiline (C31H29BrN2O2)

Structural Information

Molecular Formula

SMILES

CNCCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O

InChI

InChI=1S/C31H29BrN2O2/c1-33-18-17-31(35,27-14-8-12-21-9-6-7-13-25(21)27)29(22-10-4-3-5-11-22)26-20-23-19-24(32)15-16-28(23)34-30(26)36-2/h3-16,19-20,29,33,35H,17-18H2,1-2H3

InChIKey

GOBOQBZOZDRXCQ-UHFFFAOYSA-N

Compound name

1-(6-bromo-2-methoxyquinolin-3-yl)-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-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]+	541.14852	229.9
[M+Na]+	563.13046	236.5
[M-H]-	539.13396	239.3
[M+NH4]+	558.17506	237.5
[M+K]+	579.10440	223.2
[M+H-H2O]+	523.13850	224.5
[M+HCOO]-	585.13944	242.9
[M+CH3COO]-	599.15509	237.2
[M+Na-2H]-	561.11591	234.9
[M]+	540.14069	249.0
[M]-	540.14179	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.14852

229.9

[M+Na]+

563.13046

236.5

[M-H]-

539.13396

239.3

[M+NH4]+

558.17506

237.5

[M+K]+

579.10440

223.2

[M+H-H2O]+

523.13850

224.5

[M+HCOO]-

585.13944

242.9

[M+CH3COO]-

599.15509

237.2

[M+Na-2H]-

561.11591

234.9

[M]+

540.14069

249.0

[M]-

540.14179

249.0

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

Rac-n-desmethylbedaquiline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe