| SpectraBase Spectrum ID |
HUchJs9HGak |
| Name |
Ergosterol |
| CAS Registry Number |
57-87-4 |
| Classification |
Provitamin D2 |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
396.339216036 u |
| Formula |
C28H44O |
| InChI |
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 |
| InChIKey |
DNVPQKQSNYMLRS-APGDWVJJSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
396.659 g/mol |
| Nominal Mass |
396 u |
| Quality |
954 |
| Retention Index |
3090 |
| SMILES |
O[C@@]1(CC=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@](\C=C\[C@@](C(C)C)(C)[H])(C)[H])[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H] |
| SPLASH |
splash10-03dj-3936000000-bd415ed349d1cfd36a71 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Ergosterin
Provitamin D2
(3S,9R,10R,13R,14R,17R)-17-[(E,2S,5R)-5,6-Dimethylhept-3-en-2-yl]-10,13-dimethyl-\r2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Technique |
GC/MS |
| Wiley ID |
DD2024_007522 |
