| SpectraBase Compound ID | 5totgCDzE1a |
|---|---|
| InChI | InChI=1S/C54H95NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(57)47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)55-50(58)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,28,33,35,41,43,47-49,51-54,56-57,59-61H,3-5,7,9-11,13,15-17,19,21-24,26-27,29-32,34,36-40,42,44-46H2,1-2H3,(H,55,58)/b8-6-,14-12-,20-18-,28-25-,35-33+,43-41+ |
| InChIKey | OVNOYEQRTUSENJ-HJPIONHBNA-N |
| Mol Weight | 886.4 g/mol |
| Molecular Formula | C54H95NO8 |
| Exact Mass | 885.705769 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LezKkrMAH1b |
|---|---|
| Name | HexCer 26:2;2O/22:4 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 885.705769015 u |
| Formula | C54H95NO8 |
| InChI | InChI=1S/C54H95NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(57)47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)55-50(58)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,28,33,35,41,43,47-49,51-54,56-57,59-61H,3-5,7,9-11,13,15-17,19,21-24,26-27,29-32,34,36-40,42,44-46H2,1-2H3,(H,55,58)/b8-6-,14-12-,20-18-,28-25-,35-33+,43-41+ |
| InChIKey | OVNOYEQRTUSENJ-HJPIONHBNA-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 | CCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC\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 |