| SpectraBase Compound ID | BPdENa88LJ5 |
|---|---|
| InChI | InChI=1S/C81H145NO10/c1-3-5-7-9-11-13-15-16-17-18-36-40-43-46-49-53-57-61-65-69-77(86)90-70-66-62-58-54-50-47-44-41-38-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-37-39-42-45-48-52-56-60-64-68-76(85)82-73(72-91-81-80(89)79(88)78(87)75(71-83)92-81)74(84)67-63-59-55-51-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,21,23,27,29,51,63,67,73-75,78-81,83-84,87-89H,3-5,7,9-10,12,15,18-20,22,24-26,28,30-50,52-62,64-66,68-72H2,1-2H3,(H,82,85)/b8-6+,13-11-,17-16-,23-21-,29-27-,51-14+,67-63+ |
| InChIKey | ZEDMZWRCVQMJBM-YMUZYHOZNA-N |
| Mol Weight | 1293.0 g/mol |
| Molecular Formula | C81H145NO10 |
| Exact Mass | 1292.08685 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5DUihiEcS2p |
|---|---|
| Name | HexCer 53:5;3O(FA 22:2) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1292.086849863 u |
| Formula | C81H145NO10 |
| InChI | InChI=1S/C81H145NO10/c1-3-5-7-9-11-13-15-16-17-18-36-40-43-46-49-53-57-61-65-69-77(86)90-70-66-62-58-54-50-47-44-41-38-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-37-39-42-45-48-52-56-60-64-68-76(85)82-73(72-91-81-80(89)79(88)78(87)75(71-83)92-81)74(84)67-63-59-55-51-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,21,23,27,29,51,63,67,73-75,78-81,83-84,87-89H,3-5,7,9-10,12,15,18-20,22,24-26,28,30-50,52-62,64-66,68-72H2,1-2H3,(H,82,85)/b8-6+,13-11-,17-16-,23-21-,29-27-,51-14+,67-63+ |
| InChIKey | ZEDMZWRCVQMJBM-YMUZYHOZNA-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+HCOO]- |
| SMILES | CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |