| SpectraBase Compound ID | AOBBSqUTrNU |
|---|---|
| InChI | InChI=1S/C28H46O3/c1-17(2)18(3)9-14-28(6,31)25-24(30)16-23-21-8-7-19-15-20(29)10-12-26(19,4)22(21)11-13-27(23,25)5/h7,17,20-25,29-31H,3,8-16H2,1-2,4-6H3/t20-,21+,22-,23-,24?,25-,26-,27-,28-/m0/s1 |
| InChIKey | PCNGQAGHUKXZHJ-YPWAQVOWSA-N |
| Mol Weight | 430.7 g/mol |
| Molecular Formula | C28H46O3 |
| Exact Mass | 430.344695 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7u4jy603aUE |
|---|---|
| Name | Ergosta-5,24(28)-diene-3.beta.,16,20-triol |
| Comments | Note: The molecular formula of the structure shown is C28H46O3 - which differs from the formula reported for the mass spectrum (C28H44O2) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H44O2 |
| InChI | InChI=1S/C28H46O3/c1-17(2)18(3)9-14-28(6,31)25-24(30)16-23-21-8-7-19-15-20(29)10-12-26(19,4)22(21)11-13-27(23,25)5/h7,17,20-25,29-31H,3,8-16H2,1-2,4-6H3/t20-,21+,22-,23-,24?,25-,26-,27-,28-/m0/s1 |
| InChIKey | PCNGQAGHUKXZHJ-YPWAQVOWSA-N |
| Molecular Weight | 430.673 g/mol |
| SMILES | O[C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@](C(C[C@]4([C@@]3(CC=C2C1)[H])[H])O)([C@@](CCC(C(C)C)=C)(C)O)[H])C)[H])C)[H] |
| SPLASH | splash10-053v-9775000000-a70e6687defd7f169a58 |
| Source of Spectrum | B-51-1164-8 |
| Wiley ID | 746039 |