| SpectraBase Compound ID | 8O8Xw6UdvzN |
|---|---|
| InChI | InChI=1S/C55H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-51(59)56-48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)49(58)44-42-40-38-36-34-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,26-27,29-30,32-34,36,42,44,48-50,52-55,57-58,60-62H,3-4,6,8-10,12,14-16,19,22,25,28,31,35,37-41,43,45-47H2,1-2H3,(H,56,59)/b7-5-,13-11-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-34+,44-42+ |
| InChIKey | BDCITOIHSGPWRD-MOPYPSAZNA-N |
| Mol Weight | 892.3 g/mol |
| Molecular Formula | C55H89NO8 |
| Exact Mass | 891.658819 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2TdNEWZEfxO |
|---|---|
| Name | HexCer 17:2;2O/32:8 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 891.658818822 u |
| Formula | C55H89NO8 |
| InChI | InChI=1S/C55H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-51(59)56-48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)49(58)44-42-40-38-36-34-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,26-27,29-30,32-34,36,42,44,48-50,52-55,57-58,60-62H,3-4,6,8-10,12,14-16,19,22,25,28,31,35,37-41,43,45-47H2,1-2H3,(H,56,59)/b7-5-,13-11-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-34+,44-42+ |
| InChIKey | BDCITOIHSGPWRD-MOPYPSAZNA-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 | CCCCCCCC\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/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |