| SpectraBase Compound ID | 9MQmCZp9QhY |
|---|---|
| InChI | InChI=1S/C52H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(56)53-45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)46(55)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-24,26-27,31,33,39,41,45-47,49-52,54-55,57-59H,3-4,6,8-10,15-16,19,22,25,28-30,32,34-38,40,42-44H2,1-2H3,(H,53,56)/b7-5-,13-11-,14-12+,18-17-,21-20-,24-23-,27-26-,33-31+,41-39+ |
| InChIKey | XIAPPKXPBXNVKT-DJAVMDHGNA-N |
| Mol Weight | 852.3 g/mol |
| Molecular Formula | C52H85NO8 |
| Exact Mass | 851.627519 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9cAh0Tlg7sl |
|---|---|
| Name | HexCer 18:3;2O/28:6 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 851.627518693 u |
| Formula | C52H85NO8 |
| InChI | InChI=1S/C52H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(56)53-45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)46(55)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-24,26-27,31,33,39,41,45-47,49-52,54-55,57-59H,3-4,6,8-10,15-16,19,22,25,28-30,32,34-38,40,42-44H2,1-2H3,(H,53,56)/b7-5-,13-11-,14-12+,18-17-,21-20-,24-23-,27-26-,33-31+,41-39+ |
| InChIKey | XIAPPKXPBXNVKT-DJAVMDHGNA-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 | CCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC\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 |