| SpectraBase Compound ID | ERUe9dxBy9r |
|---|---|
| InChI | InChI=1S/C52H103NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(56)51(60)53-44(43-61-52-50(59)49(58)48(57)47(42-54)62-52)45(55)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h44-50,52,54-59H,3-43H2,1-2H3,(H,53,60) |
| InChIKey | PHAFEYVDCKUAHL-UHFFFAOYNA-N |
| Mol Weight | 886.4 g/mol |
| Molecular Formula | C52H103NO9 |
| Exact Mass | 885.763284 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8KC8pFWoqiK |
|---|---|
| Name | HexCer 19:0;2O/27:0;O |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 885.763283892 u |
| Formula | C52H103NO9 |
| InChI | InChI=1S/C52H103NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(56)51(60)53-44(43-61-52-50(59)49(58)48(57)47(42-54)62-52)45(55)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h44-50,52,54-59H,3-43H2,1-2H3,(H,53,60) |
| InChIKey | PHAFEYVDCKUAHL-UHFFFAOYNA-N |
| Ion Polarity | P |
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |