| SpectraBase Compound ID | kqEdCLuCq |
|---|---|
| InChI | InChI=1S/C27H55NO5S/c1-3-5-7-9-11-12-13-14-15-17-18-20-22-26(29)25(24-34(31,32)33)28-27(30)23-21-19-16-10-8-6-4-2/h25-26,29H,3-24H2,1-2H3,(H,28,30)(H,31,32,33) |
| InChIKey | GQIQIRRPFWBHMY-UHFFFAOYNA-N |
| Mol Weight | 505.8 g/mol |
| Molecular Formula | C27H55NO5S |
| Exact Mass | 505.380095 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6yyY6h9p0O2 |
|---|---|
| Name | SL 17:0;O/10:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 505.380095044 u |
| Formula | C27H55NO5S |
| InChI | InChI=1S/C27H55NO5S/c1-3-5-7-9-11-12-13-14-15-17-18-20-22-26(29)25(24-34(31,32)33)28-27(30)23-21-19-16-10-8-6-4-2/h25-26,29H,3-24H2,1-2H3,(H,28,30)(H,31,32,33) |
| InChIKey | GQIQIRRPFWBHMY-UHFFFAOYNA-N |
| Ion Polarity | P |
| 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 | CCCCCCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |