| SpectraBase Compound ID | 2vrZHBN8HYr |
|---|---|
| InChI | InChI=1S/C38H66O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-36(42)43-29-23-24-37(3)28(25-29)18-19-30-32-21-20-31(27(2)17-22-35(40)41)38(32,4)34(39)26-33(30)37/h27-34,39H,5-26H2,1-4H3,(H,40,41) |
| InChIKey | RSIQIZSOEXHKCV-UHFFFAOYNA-N |
| Mol Weight | 602.9 g/mol |
| Molecular Formula | C38H66O5 |
| Exact Mass | 602.491025 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HJvqC9nZgHf |
|---|---|
| Name | ST 24:1;O4/14:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Esterified deoxycholic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 602.491025220 u |
| Formula | C38H66O5 |
| InChI | InChI=1S/C38H66O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-36(42)43-29-23-24-37(3)28(25-29)18-19-30-32-21-20-31(27(2)17-22-35(40)41)38(32,4)34(39)26-33(30)37/h27-34,39H,5-26H2,1-4H3,(H,40,41) |
| InChIKey | RSIQIZSOEXHKCV-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 | CCCCCCCCCCCCCC(=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 |