| SpectraBase Compound ID | 4bj192gLbvl |
|---|---|
| InChI | InChI=1S/C56H93NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-52(60)57-49(48-64-56-55(63)54(62)53(61)51(47-58)65-56)50(59)45-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,28,30,34-37,43,45,49-51,53-56,58-59,61-63H,3-4,6,8-10,12,14-16,18,20-21,24,27,29,31-33,38-42,44,46-48H2,1-2H3,(H,57,60)/b7-5-,13-11-,19-17-,23-22-,26-25-,30-28-,36-34-,37-35+,45-43+ |
| InChIKey | KMJXSEAOUMWPFE-GXABPCHTNA-N |
| Mol Weight | 908.4 g/mol |
| Molecular Formula | C56H93NO8 |
| Exact Mass | 907.690119 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2gqY3PATFqI |
|---|---|
| Name | HexCer 22:2;2O/28:7 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 907.690118951 u |
| Formula | C56H93NO8 |
| InChI | InChI=1S/C56H93NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-52(60)57-49(48-64-56-55(63)54(62)53(61)51(47-58)65-56)50(59)45-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,28,30,34-37,43,45,49-51,53-56,58-59,61-63H,3-4,6,8-10,12,14-16,18,20-21,24,27,29,31-33,38-42,44,46-48H2,1-2H3,(H,57,60)/b7-5-,13-11-,19-17-,23-22-,26-25-,30-28-,36-34-,37-35+,45-43+ |
| InChIKey | KMJXSEAOUMWPFE-GXABPCHTNA-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 | CCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC\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 |