| SpectraBase Compound ID | APGp8TmUZuo |
|---|---|
| InChI | InChI=1S/C56H87NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-52(60)57-49(50(59)45-43-6-4-2)48-64-56-55(63)54(62)53(61)51(47-58)65-56/h5,7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36-37,43,45,49-51,53-56,58-59,61-63H,3-4,6,8,11,14,17,20,23,26,29,32,35,38-42,44,46-48H2,1-2H3,(H,57,60)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,45-43+ |
| InChIKey | JXGZQRXVEQLIDM-QDALKMLFNA-N |
| Mol Weight | 902.3 g/mol |
| Molecular Formula | C56H87NO8 |
| Exact Mass | 901.643169 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3QwoWGkohZE |
|---|---|
| Name | HexCer 8:1;2O/42:11 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 901.643168757 u |
| Formula | C56H87NO8 |
| InChI | InChI=1S/C56H87NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-52(60)57-49(50(59)45-43-6-4-2)48-64-56-55(63)54(62)53(61)51(47-58)65-56/h5,7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36-37,43,45,49-51,53-56,58-59,61-63H,3-4,6,8,11,14,17,20,23,26,29,32,35,38-42,44,46-48H2,1-2H3,(H,57,60)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,45-43+ |
| InChIKey | JXGZQRXVEQLIDM-QDALKMLFNA-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 | CCC\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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |