PubChemLite - Bedaquiline (C32H31BrN2O2)

Structural Information

Molecular Formula

SMILES

CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O

InChI

InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1

InChIKey

QUIJNHUBAXPXFS-XLJNKUFUSA-N

Compound name

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-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]+	555.16414	234.6
[M+Na]+	577.14608	240.8
[M-H]-	553.14958	245.1
[M+NH4]+	572.19068	242.2
[M+K]+	593.12002	228.6
[M+H-H2O]+	537.15412	228.8
[M+HCOO]-	599.15506	247.7
[M+CH3COO]-	613.17071	242.0
[M+Na-2H]-	575.13153	238.4
[M]+	554.15631	255.0
[M]-	554.15741	255.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.16414

234.6

[M+Na]+

577.14608

240.8

[M-H]-

553.14958

245.1

[M+NH4]+

572.19068

242.2

[M+K]+

593.12002

228.6

[M+H-H2O]+

537.15412

228.8

[M+HCOO]-

599.15506

247.7

[M+CH3COO]-

613.17071

242.0

[M+Na-2H]-

575.13153

238.4

[M]+

554.15631

255.0

[M]-

554.15741

255.0

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

Bedaquiline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe