| SpectraBase Compound ID | JKiZxBOA3kO |
|---|---|
| InChI | InChI=1S/C29H55NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(33)23(30-22(2)32)21-37-29-28(36)27(35)26(34)25(20-31)38-29/h18-19,23-29,31,33-36H,3-17,20-21H2,1-2H3,(H,30,32)/b19-18+ |
| InChIKey | HGSQHVVVHKYGQQ-VHEBQXMUNA-N |
| Mol Weight | 545.8 g/mol |
| Molecular Formula | C29H55NO8 |
| Exact Mass | 545.392768 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7Nz0mG18F94 |
|---|---|
| Name | HexCer 21:1;2O/2:0 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 545.392767727 u |
| Formula | C29H55NO8 |
| InChI | InChI=1S/C29H55NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(33)23(30-22(2)32)21-37-29-28(36)27(35)26(34)25(20-31)38-29/h18-19,23-29,31,33-36H,3-17,20-21H2,1-2H3,(H,30,32)/b19-18+ |
| InChIKey | HGSQHVVVHKYGQQ-VHEBQXMUNA-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-H]- |
| SMILES | CCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |