| SpectraBase Compound ID | CnGY9oU5sdx |
|---|---|
| InChI | InChI=1S/C37H61NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-37(40)38-35(34-44(41,42)43)36(39)32-30-28-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23-24,30,32,35-36,39H,3-4,6,8-10,13,16,19,22,25-29,31,33-34H2,1-2H3,(H,38,40)(H,41,42,43)/b7-5-,12-11-,15-14-,18-17-,21-20-,24-23-,32-30+ |
| InChIKey | WCCZKVJZKYBTGV-KJEZWOMPNA-N |
| Mol Weight | 632.0 g/mol |
| Molecular Formula | C37H61NO5S |
| Exact Mass | 631.427045 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LdUj43DbeN3 |
|---|---|
| Name | SL 11:1;O/26:6 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 631.427045237 u |
| Formula | C37H61NO5S |
| InChI | InChI=1S/C37H61NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-37(40)38-35(34-44(41,42)43)36(39)32-30-28-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23-24,30,32,35-36,39H,3-4,6,8-10,13,16,19,22,25-29,31,33-34H2,1-2H3,(H,38,40)(H,41,42,43)/b7-5-,12-11-,15-14-,18-17-,21-20-,24-23-,32-30+ |
| InChIKey | WCCZKVJZKYBTGV-KJEZWOMPNA-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 | CCCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCC\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 |