| SpectraBase Compound ID | 680UHCf01Zt |
|---|---|
| InChI | InChI=1S/C84H155NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-80(88)85-77(76-92-84-83(91)82(90)81(89)79(75-86)93-84)78(87)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,27,29,55,57,63,65,71,73,77-79,81-84,86-87,89-91H,3-14,16,18-20,22,24-26,28,30-54,56,58-62,64,66-70,72,74-76H2,1-2H3,(H,85,88)/b17-15-,23-21-,29-27-,57-55+,65-63+,73-71+ |
| InChIKey | HNJMRAPIJLEJAV-GANZRVEINA-N |
| Mol Weight | 1307.2 g/mol |
| Molecular Formula | C84H155NO8 |
| Exact Mass | 1306.175271 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4NZnBPm2Pqp |
|---|---|
| Name | HexCer 38:3;2O/40:3 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1306.175270947 u |
| Formula | C84H155NO8 |
| InChI | InChI=1S/C84H155NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-80(88)85-77(76-92-84-83(91)82(90)81(89)79(75-86)93-84)78(87)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,27,29,55,57,63,65,71,73,77-79,81-84,86-87,89-91H,3-14,16,18-20,22,24-26,28,30-54,56,58-62,64,66-70,72,74-76H2,1-2H3,(H,85,88)/b17-15-,23-21-,29-27-,57-55+,65-63+,73-71+ |
| InChIKey | HNJMRAPIJLEJAV-GANZRVEINA-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 | CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |