| SpectraBase Compound ID | BCmNzbL66BQ |
|---|---|
| InChI | InChI=1S/C54H88O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(55)57-46-37-39-47-45(44-46)36-38-49-48(47)42-43-54(3)50(49)40-41-51(54)58-53(56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,39,44,48-51H,4-17,22-36,38,40-43H2,1-3H3/b20-18+,21-19+/t48-,49-,50+,51+,54+/m1/s1 |
| InChIKey | KHMQLWKJZFHMDG-OGGXPUNLSA-N |
| Mol Weight | 801.3 g/mol |
| Molecular Formula | C54H88O4 |
| Exact Mass | 800.668261 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | AOMosrivI6O |
|---|---|
| Name | 3,17-.beta.-Estradiol-cis-9-dioctadecenoate |
| Appearance | Oil |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C54H88O4 |
| InChI | InChI=1S/C54H88O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(55)57-46-37-39-47-45(44-46)36-38-49-48(47)42-43-54(3)50(49)40-41-51(54)58-53(56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,39,44,48-51H,4-17,22-36,38,40-43H2,1-3H3/b20-18+,21-19+/t48-,49-,50+,51+,54+/m1/s1 |
| InChIKey | KHMQLWKJZFHMDG-OGGXPUNLSA-N |
| Instrument Name | TRIO-2 VG Masslab Shimadzu QP-5000 and Finnigan TSQ70 |
| Ionization Type | EI |
| Literature Reference DOI | 10.3998/ark.5550190.0006.c12 |
| Molecular Weight | 801.294 g/mol |
| SMILES | c1cc2c(cc1OC(CCCCCCC\C=C\CCCCCCCC)=O)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2(OC(=O)CCCCCCC\C=C\CCCCCCCC)[H])[H])C)[H])[H] |
| SPLASH | splash10-0a4i-9100010000-be47bda42bba4be81137 |
| Source of Spectrum | ARK-2005-186-4 |
| Wiley ID | 1870918 |