| SpectraBase Spectrum ID |
8J2M9mBJveK |
| Name |
(3.beta)-26,27-Dinorergost-5-en-3-ol benzoate |
| CAS Registry Number |
58003-48-8 |
| Classification |
Chemical |
| Comments |
Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024-2025 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
476.365430784 u |
| Formula |
C33H48O2 |
| InChI |
InChI=1S/C33H48O2/c1-22(2)11-12-23(3)28-15-16-29-27-14-13-25-21-26(35-31(34)24-9-7-6-8-10-24)17-19-32(25,4)30(27)18-20-33(28,29)5/h6-10,13,22-23,26-30H,11-12,14-21H2,1-5H3/t23?,26-,27-,28+,29-,30-,32-,33+/m0/s1 |
| InChIKey |
XMQMTRIZNIBZKO-NYTKYZFDSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
476.745 g/mol |
| Nominal Mass |
476 u |
| Quality |
998 |
| Retention Index |
3590 |
| SMILES |
[C@@]12([C@]3([C@@]([C@@]4(C(=CC3)C[C@](CC4)(OC(C3=CC=CC=C3)=O)[H])C)(CC[C@@]1([C@](CC2)(C(CCC(C)C)C)[H])C)[H])[H])[H] |
| SPLASH |
splash10-014i-7924000000-013e6940c1dbb99e2181 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-(5-methylhexan-2-yl)-2,3,3a,3b,4,6,7,8,9,9a,-\r9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl benzoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_033204 |
