| SpectraBase Compound ID | Bg0AG8ecdL1 |
|---|---|
| InChI | InChI=1S/C50H89NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-50(53)51-48(47-57(54,55)56)49(52)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26,28,43,45,48-49,52H,3-4,6,8-10,12,14-16,18,20-22,25,27,29-42,44,46-47H2,1-2H3,(H,51,53)(H,54,55,56)/b7-5-,13-11-,19-17-,24-23-,28-26-,45-43+ |
| InChIKey | YEUGDFJLNUVSCO-NJFLFYDXNA-N |
| Mol Weight | 816.3 g/mol |
| Molecular Formula | C50H89NO5S |
| Exact Mass | 815.646146 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BkLcblC6zyT |
|---|---|
| Name | SL 24:1;O/26:5 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 815.646146139 u |
| Formula | C50H89NO5S |
| InChI | InChI=1S/C50H89NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-50(53)51-48(47-57(54,55)56)49(52)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26,28,43,45,48-49,52H,3-4,6,8-10,12,14-16,18,20-22,25,27,29-42,44,46-47H2,1-2H3,(H,51,53)(H,54,55,56)/b7-5-,13-11-,19-17-,24-23-,28-26-,45-43+ |
| InChIKey | YEUGDFJLNUVSCO-NJFLFYDXNA-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 | CCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCC\C=C/C\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 |