| SpectraBase Compound ID | HDuwSLXlclq |
|---|---|
| InChI | InChI=1S/C80H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-76(84)81-73(72-88-80-79(87)78(86)77(85)75(71-82)89-80)74(83)69-67-65-63-61-59-57-55-53-51-49-47-45-43-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,33-34,36-37,39-40,42,44,48,50-51,53-54,56,59,61,67,69,73-75,77-80,82-83,85-87H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32,35,38,41,43,45-47,49,52,55,57-58,60,62-66,68,70-72H2,1-2H3,(H,81,84)/b7-5-,13-11-,19-17-,25-23-,31-29-,34-33-,37-36-,40-39-,44-42-,50-48-,53-51+,56-54-,61-59+,69-67+ |
| InChIKey | JROYJFUEFFHGPB-AJQAWXLLNA-N |
| Mol Weight | 1234.9 g/mol |
| Molecular Formula | C80H131NO8 |
| Exact Mass | 1233.98747 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3tlVTs9GaBg |
|---|---|
| Name | HexCer 32:3;2O/42:11 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1233.987470174 u |
| Formula | C80H131NO8 |
| InChI | InChI=1S/C80H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-76(84)81-73(72-88-80-79(87)78(86)77(85)75(71-82)89-80)74(83)69-67-65-63-61-59-57-55-53-51-49-47-45-43-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,33-34,36-37,39-40,42,44,48,50-51,53-54,56,59,61,67,69,73-75,77-80,82-83,85-87H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32,35,38,41,43,45-47,49,52,55,57-58,60,62-66,68,70-72H2,1-2H3,(H,81,84)/b7-5-,13-11-,19-17-,25-23-,31-29-,34-33-,37-36-,40-39-,44-42-,50-48-,53-51+,56-54-,61-59+,69-67+ |
| InChIKey | JROYJFUEFFHGPB-AJQAWXLLNA-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\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 |