| SpectraBase Compound ID | Kdfdt6WL0Nj |
|---|---|
| InChI | InChI=1S/C51H93NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-49(54)58-43-34-36-50(3)42(40-43)29-30-44-46-32-31-45(51(46,4)37-35-47(44)50)41(2)28-33-48(53)52-38-39-59(55,56)57/h41-47H,5-40H2,1-4H3,(H,52,53)(H,55,56,57) |
| InChIKey | GVTQERGZGHOFPY-UHFFFAOYNA-N |
| Mol Weight | 848.4 g/mol |
| Molecular Formula | C51H93NO6S |
| Exact Mass | 847.672361 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 33Y23qy8dnF |
|---|---|
| Name | ST 24:1;O3;T/25:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 847.672360887 u |
| Formula | C51H93NO6S |
| InChI | InChI=1S/C51H93NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-49(54)58-43-34-36-50(3)42(40-43)29-30-44-46-32-31-45(51(46,4)37-35-47(44)50)41(2)28-33-48(53)52-38-39-59(55,56)57/h41-47H,5-40H2,1-4H3,(H,52,53)(H,55,56,57) |
| InChIKey | GVTQERGZGHOFPY-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(O)(=O)=O)C4(C)CCC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |