| SpectraBase Compound ID | LRrzpWmejVn |
|---|---|
| InChI | InChI=1S/C61H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,26-27,29-30,32-33,35-36,38-40,42,48,50,54-56,58-61,63-64,66-68H,3-4,6,8-10,12,14-16,19,22,25,28,31,34,37,41,43-47,49,51-53H2,1-2H3,(H,62,65)/b7-5-,13-11-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-40+,50-48+ |
| InChIKey | QHRYGCODCCKMPV-NTUUWJFHNA-N |
| Mol Weight | 972.4 g/mol |
| Molecular Formula | C61H97NO8 |
| Exact Mass | 971.721419 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Gep2Sy8IOvM |
|---|---|
| Name | HexCer 17:2;2O/38:10 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 971.721419079 u |
| Formula | C61H97NO8 |
| InChI | InChI=1S/C61H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,26-27,29-30,32-33,35-36,38-40,42,48,50,54-56,58-61,63-64,66-68H,3-4,6,8-10,12,14-16,19,22,25,28,31,34,37,41,43-47,49,51-53H2,1-2H3,(H,62,65)/b7-5-,13-11-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-40+,50-48+ |
| InChIKey | QHRYGCODCCKMPV-NTUUWJFHNA-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 | CCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\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 |