| SpectraBase Compound ID | EAHY7igPr4U |
|---|---|
| InChI | InChI=1S/C35H53BrO2/c1-22(2)8-7-9-23(3)28-16-17-30-27-14-15-29-24(4)32(38-33(37)25-10-12-26(36)13-11-25)19-21-35(29,6)31(27)18-20-34(28,30)5/h10-13,22-24,27-32H,7-9,14-21H2,1-6H3/t23-,24+,27?,28-,29+,30?,31?,32+,34-,35+/m1/s1 |
| InChIKey | APUKZQGPVWXSOD-IKYVTALDSA-N |
| Mol Weight | 585.7 g/mol |
| Molecular Formula | C35H53BrO2 |
| Exact Mass | 584.322894 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7cKSdV9hDZz |
|---|---|
| Name | 4.alpha.-Methyl-5.alpha.-cholestan-3.beta.-yl 4-Bromobenzoate |
| Alternate Name(s) | (3beta,4alpha,5alpha)-4-methylcholestan-3-yl 4-bromobenzoate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C35H53BrO2 |
| InChI | InChI=1S/C35H53BrO2/c1-22(2)8-7-9-23(3)28-16-17-30-27-14-15-29-24(4)32(38-33(37)25-10-12-26(36)13-11-25)19-21-35(29,6)31(27)18-20-34(28,30)5/h10-13,22-24,27-32H,7-9,14-21H2,1-6H3/t23-,24+,27?,28-,29+,30?,31?,32+,34-,35+/m1/s1 |
| InChIKey | APUKZQGPVWXSOD-IKYVTALDSA-N |
| Molecular Weight | 585.711 g/mol |
| SMILES | [C@@]12(C3C(C4CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])CC[C@]2([C@](C)([C@@](OC(c2ccc(cc2)Br)=O)(CC1)[H])[H])[H])C |
| SPLASH | splash10-001i-1978010000-4cb84e7becb3180e99be |
| Source of Spectrum | K1-0-3697-6 |
| Wiley ID | 1589281 |