| SpectraBase Compound ID | 9sBg7aXHeAp |
|---|---|
| InChI | InChI=1S/C46H93NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-45(48)44(43-53(50,51)52)47-46(49)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h44-45,48H,3-43H2,1-2H3,(H,47,49)(H,50,51,52) |
| InChIKey | NCAAJCSFOAHDRV-UHFFFAOYNA-N |
| Mol Weight | 772.3 g/mol |
| Molecular Formula | C46H93NO5S |
| Exact Mass | 771.677446 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HlmVQ1dlTbt |
|---|---|
| Name | SL 25:0;O/21:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 771.677446268 u |
| Formula | C46H93NO5S |
| InChI | InChI=1S/C46H93NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-45(48)44(43-53(50,51)52)47-46(49)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h44-45,48H,3-43H2,1-2H3,(H,47,49)(H,50,51,52) |
| InChIKey | NCAAJCSFOAHDRV-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 | CCCCCCCCCCCCCCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |