| SpectraBase Compound ID | gtD5QSDVRn |
|---|---|
| InChI | InChI=1S/C79H129NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-75(83)80-72(71-87-79-78(86)77(85)76(84)74(70-81)88-79)73(82)68-66-64-62-60-58-56-54-52-50-48-46-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29-30,32-33,35-36,38-39,41-42,44-45,49,51,55,57-58,60,66,68,72-74,76-79,81-82,84-86H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,31,34,37,40,43,46-48,50,52-54,56,59,61-65,67,69-71H2,1-2H3,(H,80,83)/b7-5-,13-11-,19-17-,25-23-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44-,51-49-,57-55-,60-58+,68-66+ |
| InChIKey | JOLKAVFBIMAJQL-FPKNJLNTNA-N |
| Mol Weight | 1220.9 g/mol |
| Molecular Formula | C79H129NO8 |
| Exact Mass | 1219.97182 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3weUeBDO3FV |
|---|---|
| Name | HexCer 29:2;2O/44:12 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1219.971820110 u |
| Formula | C79H129NO8 |
| InChI | InChI=1S/C79H129NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-75(83)80-72(71-87-79-78(86)77(85)76(84)74(70-81)88-79)73(82)68-66-64-62-60-58-56-54-52-50-48-46-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29-30,32-33,35-36,38-39,41-42,44-45,49,51,55,57-58,60,66,68,72-74,76-79,81-82,84-86H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,31,34,37,40,43,46-48,50,52-54,56,59,61-65,67,69-71H2,1-2H3,(H,80,83)/b7-5-,13-11-,19-17-,25-23-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44-,51-49-,57-55-,60-58+,68-66+ |
| InChIKey | JOLKAVFBIMAJQL-FPKNJLNTNA-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+H]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCC\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/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |