| SpectraBase Spectrum ID |
JIz5y1Jw3Xs |
| Name |
(20S)-Pregnane-3alpha,20-diol 2AC |
| CAS Registry Number |
1174-69-2 |
| Classification |
Pharmaceutical drug, metabolite derivative |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
404.292659764 u |
| Formula |
C25H40O4 |
| InChI |
InChI=1S/C25H40O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3/t15-,18+,19+,20-,21+,22-,23-,24-,25+/m0/s1 |
| InChIKey |
VDZDKQBSTYNFGG-BNPPXZMESA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
404.591 g/mol |
| Nominal Mass |
404 u |
| Quality |
997 |
| Retention Index |
3014 |
| SMILES |
[C@]12([C@]3([C@@]([C@@]4([C@](CC3)(C[C@@](CC4)(OC(=O)C)[H])[H])C)(CC[C@@]2([C@](CC1)([C@@](OC(=O)C)(C)[H])[H])C)[H])[H])[H] |
| SPLASH |
splash10-00l6-8960000000-4e2a43db2fd0416e59dd |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
4-(acetyloxy)-2-methylphenyl acetate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_033444 |
