| SpectraBase Compound ID | FCNNUwfdeYj |
|---|---|
| InChI | InChI=1S/C55H91NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-49(58)48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)56-51(59)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26-29,33-36,39,41-42,44,48-50,52-55,57-58,60-62H,3-5,7,9-11,13,15-17,19,21-25,30-32,37-38,40,43,45-47H2,1-2H3,(H,56,59)/b8-6-,14-12-,20-18-,28-27+,29-26-,35-33-,36-34+,41-39-,44-42+ |
| InChIKey | IJGQEYMKQBKJDP-VYCQLQMCNA-N |
| Mol Weight | 894.3 g/mol |
| Molecular Formula | C55H91NO8 |
| Exact Mass | 893.674469 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AngGCZcYpnl |
|---|---|
| Name | HexCer 27:3;2O/22:6 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 893.674468886 u |
| Formula | C55H91NO8 |
| InChI | InChI=1S/C55H91NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-49(58)48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)56-51(59)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26-29,33-36,39,41-42,44,48-50,52-55,57-58,60-62H,3-5,7,9-11,13,15-17,19,21-25,30-32,37-38,40,43,45-47H2,1-2H3,(H,56,59)/b8-6-,14-12-,20-18-,28-27+,29-26-,35-33-,36-34+,41-39-,44-42+ |
| InChIKey | IJGQEYMKQBKJDP-VYCQLQMCNA-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 | CCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC\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 |