| SpectraBase Spectrum ID |
Ia12l7Merbq |
| Name |
Bedaquiline |
| CAS Registry Number |
843663-66-1 |
| Collision Gas |
N2 |
| Comments |
FTMS + p ESI d Full ms2 [email protected] [50.00-585.00] |
| Copyright |
Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula |
C32H31BrN2O2 |
| 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 |
| InChIKey |
QUIJNHUBAXPXFS-UHFFFAOYSA-N |
| Inlet Type |
UHPLC |
| Instrument Name |
Thermo Fisher Q Exactive Orbitrap |
| Ion Polarity |
P |
| Ionization Type |
HESI |
| Precursor Ion |
[M+H]+ |
| SMILES |
OC(C(C1=CC=CC=C1)C1=C(N=C2C(=C1)C=C(C=C2)Br)OC)(C1=C2C(=CC=C1)C=CC=C2)CCN(C)C |
| Sample Comments |
The MMHW Reference Handbook is attached to Record #1, under the Attachments tab. Refer to this reference for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Maurer/Meyer/Helfer/Weber c/o Saarland University Homburg/Saar |
| Spectrum Type |
ms2 |
| Technique |
HCD |
