| SpectraBase Compound ID | AQ6959VvGN |
|---|---|
| InChI | InChI=1S/C54H87NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-50(58)55-47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)48(57)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27-28,32-35,41,43,47-49,51-54,56-57,59-61H,3-4,6,8-10,12,14-15,20,23,26,29-31,36-40,42,44-46H2,1-2H3,(H,55,58)/b7-5-,13-11-,18-16+,19-17-,22-21-,25-24-,28-27-,34-32-,35-33+,43-41+ |
| InChIKey | RBDXLYLUIRKGGL-HRQMCMEFNA-N |
| Mol Weight | 878.3 g/mol |
| Molecular Formula | C54H87NO8 |
| Exact Mass | 877.643169 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DeJeiSquD4h |
|---|---|
| Name | HexCer 20:3;2O/28:7 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 877.643168757 u |
| Formula | C54H87NO8 |
| InChI | InChI=1S/C54H87NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-50(58)55-47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)48(57)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27-28,32-35,41,43,47-49,51-54,56-57,59-61H,3-4,6,8-10,12,14-15,20,23,26,29-31,36-40,42,44-46H2,1-2H3,(H,55,58)/b7-5-,13-11-,18-16+,19-17-,22-21-,25-24-,28-27-,34-32-,35-33+,43-41+ |
| InChIKey | RBDXLYLUIRKGGL-HRQMCMEFNA-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 | CCCCCCC\C=C\CC\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 |