| SpectraBase Compound ID | LAw4Zk7WS0q |
|---|---|
| InChI | InChI=1S/C79H135NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-75(83)80-72(71-87-79-78(86)77(85)76(84)74(70-81)88-79)73(82)68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,41,43,47,49,53,55,58,60,66,68,72-74,76-79,81-82,84-86H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-40,42,44-46,48,50-52,54,56-57,59,61-65,67,69-71H2,1-2H3,(H,80,83)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-,43-41-,49-47-,55-53-,60-58+,68-66+ |
| InChIKey | RDVQHFMUSSFPJB-LLIYHCKUNA-N |
| Mol Weight | 1226.9 g/mol |
| Molecular Formula | C79H135NO8 |
| Exact Mass | 1226.01877 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | H6V3lBWAAY4 |
|---|---|
| Name | HexCer 37:2;2O/36:9 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1226.018770303 u |
| Formula | C79H135NO8 |
| InChI | InChI=1S/C79H135NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-75(83)80-72(71-87-79-78(86)77(85)76(84)74(70-81)88-79)73(82)68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,41,43,47,49,53,55,58,60,66,68,72-74,76-79,81-82,84-86H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-40,42,44-46,48,50-52,54,56-57,59,61-65,67,69-71H2,1-2H3,(H,80,83)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-,43-41-,49-47-,55-53-,60-58+,68-66+ |
| InChIKey | RDVQHFMUSSFPJB-LLIYHCKUNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC\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/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |