| SpectraBase Compound ID | FXcwmyqxxcl |
|---|---|
| InChI | InChI=1S/C50H91NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49(52)48(47-57(54,55)56)51-50(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,43,45,48-49,52H,3-5,7,9-11,13,15-17,19,21-23,25,27-42,44,46-47H2,1-2H3,(H,51,53)(H,54,55,56)/b8-6-,14-12-,20-18-,26-24-,45-43+ |
| InChIKey | MPDMRCIREWFKOJ-YOWYZBHPNA-N |
| Mol Weight | 818.3 g/mol |
| Molecular Formula | C50H91NO5S |
| Exact Mass | 817.661796 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1VXlGtb31l |
|---|---|
| Name | SL 26:1;O/24:4 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 817.661796203 u |
| Formula | C50H91NO5S |
| InChI | InChI=1S/C50H91NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49(52)48(47-57(54,55)56)51-50(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,43,45,48-49,52H,3-5,7,9-11,13,15-17,19,21-23,25,27-42,44,46-47H2,1-2H3,(H,51,53)(H,54,55,56)/b8-6-,14-12-,20-18-,26-24-,45-43+ |
| InChIKey | MPDMRCIREWFKOJ-YOWYZBHPNA-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 | CCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |