| SpectraBase Compound ID | H4S8H4ANKOt |
|---|---|
| InChI | InChI=1S/C33H56O5/c1-5-6-7-8-9-10-11-31(37)38-24-18-19-32(3)23(20-24)13-14-25-27-16-15-26(22(2)12-17-30(35)36)33(27,4)29(34)21-28(25)32/h22-29,34H,5-21H2,1-4H3,(H,35,36) |
| InChIKey | ONQCWAHIMJBKCO-UHFFFAOYNA-N |
| Mol Weight | 532.8 g/mol |
| Molecular Formula | C33H56O5 |
| Exact Mass | 532.412775 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ES0XP7EmQ9m |
|---|---|
| Name | ST 24:1;O4/9:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Esterified deoxycholic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 532.412774898 u |
| Formula | C33H56O5 |
| InChI | InChI=1S/C33H56O5/c1-5-6-7-8-9-10-11-31(37)38-24-18-19-32(3)23(20-24)13-14-25-27-16-15-26(22(2)12-17-30(35)36)33(27,4)29(34)21-28(25)32/h22-29,34H,5-21H2,1-4H3,(H,35,36) |
| InChIKey | ONQCWAHIMJBKCO-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 | CCCCCCCCC(=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 |