| SpectraBase Spectrum ID |
F77P30BFBvE |
| Name |
5-beta-pregnan-17, 21-diol-3,11,20-dione, 1TMS, 2MEOX |
| Comments |
Non-derivatized structure shown; Derivatization type: 1 TMS (mass: 528.447); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000538; Note: The molecular formula of the structure shown is C28H46O - which differs from the formula reported for the mass spectrum (C33H60N2OSi) |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C33H60N2OSi |
| InChI |
InChI=1S/C28H46O/c1-19(2)9-7-10-21(4)26-14-15-27-23(11-8-16-28(26,27)6)17-22(5)25-18-24(29)13-12-20(25)3/h11,17,19,21,24,26-27,29H,7-10,12-16,18H2,1-6H3/b22-17+/t21-,24+,26-,27+,28-/m1/s1 |
| InChIKey |
LSMNSOVKLBDZMU-DUVJLZCRSA-N |
| Molecular Weight |
398.675 g/mol |
| SMILES |
O[C@]1(CCC(C)=C(C1)\C(C)=C\C1=CCC[C@]2(C)[C@](CC[C@@]12[H])([C@](C)(CCCC(C)C)[H])[H])[H] |
| SPLASH |
splash10-0zfu-2920000000-7631d1174422d9bc9e9e |
| Source of Spectrum |
FM-2019-538-0 |
| Synonyms |
6-Methylprevitamin D_3 / 6-methylprecholecalciferol, 1TMS, 2MEOX
(6E)-(3S)-6-methyl-9,10-seco-5(10),6,8-cholestatrien-3-ol, 1TMS, 2MEOX
(1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol, 1TMS, 2MEOX
(S)-4-methyl-3-((E)-1-((1R,3aR,7aR)-7a-methyl-1-((R)-6-methylheptan-2-yl)-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)prop-1-en-2-yl)cyclohex-3-en-1-ol |
| Wiley ID |
1818220 |
