| SpectraBase Compound ID | 4NS6PuRFiw0 |
|---|---|
| InChI | InChI=1S/C50H90O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-48(54)55-41-35-36-49(3)40(37-41)30-31-42-44-33-32-43(39(2)29-34-47(52)53)50(44,4)46(51)38-45(42)49/h39-46,51H,5-38H2,1-4H3,(H,52,53) |
| InChIKey | JDHPKSGGENKZFL-UHFFFAOYNA-N |
| Mol Weight | 771.3 g/mol |
| Molecular Formula | C50H90O5 |
| Exact Mass | 770.678826 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9nF7pq9usq |
|---|---|
| Name | ST 24:1;O4/26:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Esterified deoxycholic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 770.678825993 u |
| Formula | C50H90O5 |
| InChI | InChI=1S/C50H90O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-48(54)55-41-35-36-49(3)40(37-41)30-31-42-44-33-32-43(39(2)29-34-47(52)53)50(44,4)46(51)38-45(42)49/h39-46,51H,5-38H2,1-4H3,(H,52,53) |
| InChIKey | JDHPKSGGENKZFL-UHFFFAOYNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |