| SpectraBase Compound ID | 7lTyh1P6qUT |
|---|---|
| InChI | InChI=1S/C32H51NO5S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-32(35)33-30(29-39(36,37)38)31(34)27-25-23-8-6-4-2/h5,7,10-11,13-14,16-17,19-20,22,24-25,27,30-31,34H,3-4,6,8-9,12,15,18,21,23,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b7-5-,11-10-,14-13-,17-16-,20-19-,24-22-,27-25+ |
| InChIKey | VADZISISZMIZPP-XKXKTRGXNA-N |
| Mol Weight | 561.8 g/mol |
| Molecular Formula | C32H51NO5S |
| Exact Mass | 561.348795 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IdiULkAbWkq |
|---|---|
| Name | SL 10:1;O/22:6 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 561.348794915 u |
| Formula | C32H51NO5S |
| InChI | InChI=1S/C32H51NO5S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-32(35)33-30(29-39(36,37)38)31(34)27-25-23-8-6-4-2/h5,7,10-11,13-14,16-17,19-20,22,24-25,27,30-31,34H,3-4,6,8-9,12,15,18,21,23,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b7-5-,11-10-,14-13-,17-16-,20-19-,24-22-,27-25+ |
| InChIKey | VADZISISZMIZPP-XKXKTRGXNA-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 | CCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CC\C=C/C\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 |