| SpectraBase Compound ID | 768StttMJLP |
|---|---|
| InChI | InChI=1S/C51H93NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-51(54)52-49(48-58(55,56)57)50(53)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,44,46,49-50,53H,3-4,6,8-10,12,14-16,18,20-22,24,26-43,45,47-48H2,1-2H3,(H,52,54)(H,55,56,57)/b7-5-,13-11-,19-17-,25-23-,46-44+ |
| InChIKey | KTZWNMOSGNVHRZ-RODMCRAZNA-N |
| Mol Weight | 832.4 g/mol |
| Molecular Formula | C51H93NO5S |
| Exact Mass | 831.677446 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HEgtOBtfTeG |
|---|---|
| Name | SL 25:1;O/26:4 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 831.677446268 u |
| Formula | C51H93NO5S |
| InChI | InChI=1S/C51H93NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-51(54)52-49(48-58(55,56)57)50(53)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,44,46,49-50,53H,3-4,6,8-10,12,14-16,18,20-22,24,26-43,45,47-48H2,1-2H3,(H,52,54)(H,55,56,57)/b7-5-,13-11-,19-17-,25-23-,46-44+ |
| InChIKey | KTZWNMOSGNVHRZ-RODMCRAZNA-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCCCC\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 |