| SpectraBase Compound ID | 7pJGn770MXO |
|---|---|
| InChI | InChI=1S/C53H85NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(57)54-46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)47(56)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,24-25,27-28,31-34,40,42,46-48,50-53,55-56,58-60H,3-4,6,8-10,12,15,18,20,23,26,29-30,35-39,41,43-45H2,1-2H3,(H,54,57)/b7-5-,13-11-,16-14+,19-17-,22-21-,25-24-,28-27-,33-31-,34-32+,42-40+ |
| InChIKey | MYMLNBLLBMLABA-XUBRDRKYNA-N |
| Mol Weight | 864.3 g/mol |
| Molecular Formula | C53H85NO8 |
| Exact Mass | 863.627519 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9QkBUOon9u8 |
|---|---|
| Name | HexCer 19:3;2O/28:7 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 863.627518693 u |
| Formula | C53H85NO8 |
| InChI | InChI=1S/C53H85NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(57)54-46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)47(56)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,24-25,27-28,31-34,40,42,46-48,50-53,55-56,58-60H,3-4,6,8-10,12,15,18,20,23,26,29-30,35-39,41,43-45H2,1-2H3,(H,54,57)/b7-5-,13-11-,16-14+,19-17-,22-21-,25-24-,28-27-,33-31-,34-32+,42-40+ |
| InChIKey | MYMLNBLLBMLABA-XUBRDRKYNA-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 | CCCCCC\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 |