| SpectraBase Compound ID | 6DFU5ojsvQk |
|---|---|
| InChI | InChI=1S/C57H97NO10/c1-3-5-7-9-11-13-15-16-17-18-19-22-25-29-33-37-41-45-53(62)66-46-42-38-34-30-26-23-20-21-24-28-32-36-40-44-52(61)58-49(48-67-57-56(65)55(64)54(63)51(47-59)68-57)50(60)43-39-35-31-27-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,21,24,27,32,36,39,43,49-51,54-57,59-60,63-65H,3-5,7,9-10,12,15,18-20,22-23,25-26,28-31,33-35,37-38,40-42,44-48H2,1-2H3,(H,58,61)/b8-6+,13-11-,17-16-,24-21-,27-14+,36-32-,43-39+ |
| InChIKey | OCBNSXGQAXGCTA-UKNYABPDNA-N |
| Mol Weight | 956.4 g/mol |
| Molecular Formula | C57H97NO10 |
| Exact Mass | 955.711248 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GlcjuxvfGrk |
|---|---|
| Name | HexCer 31:5;3O(FA 20:2) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 955.711248317 u |
| Formula | C57H97NO10 |
| InChI | InChI=1S/C57H97NO10/c1-3-5-7-9-11-13-15-16-17-18-19-22-25-29-33-37-41-45-53(62)66-46-42-38-34-30-26-23-20-21-24-28-32-36-40-44-52(61)58-49(48-67-57-56(65)55(64)54(63)51(47-59)68-57)50(60)43-39-35-31-27-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,21,24,27,32,36,39,43,49-51,54-57,59-60,63-65H,3-5,7,9-10,12,15,18-20,22-23,25-26,28-31,33-35,37-38,40-42,44-48H2,1-2H3,(H,58,61)/b8-6+,13-11-,17-16-,24-21-,27-14+,36-32-,43-39+ |
| InChIKey | OCBNSXGQAXGCTA-UKNYABPDNA-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+HCOO]- |
| SMILES | CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |