| SpectraBase Compound ID | HA2097Ws6cX |
|---|---|
| InChI | InChI=1S/C51H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(55)52-44(43-59-51-50(58)49(57)48(56)46(42-53)60-51)45(54)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h5,7,10-13,17-18,20-21,23-24,26-27,30,32,38,40,44-46,48-51,53-54,56-58H,3-4,6,8-9,14-16,19,22,25,28-29,31,33-37,39,41-43H2,1-2H3,(H,52,55)/b7-5-,12-10+,13-11-,18-17-,21-20-,24-23-,27-26-,32-30+,40-38+ |
| InChIKey | GTSUCFXOUHSINX-UGPAZKMMNA-N |
| Mol Weight | 838.2 g/mol |
| Molecular Formula | C51H83NO8 |
| Exact Mass | 837.611869 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 407SbzcpKlq |
|---|---|
| Name | HexCer 17:3;2O/28:6 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 837.611868629 u |
| Formula | C51H83NO8 |
| InChI | InChI=1S/C51H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(55)52-44(43-59-51-50(58)49(57)48(56)46(42-53)60-51)45(54)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h5,7,10-13,17-18,20-21,23-24,26-27,30,32,38,40,44-46,48-51,53-54,56-58H,3-4,6,8-9,14-16,19,22,25,28-29,31,33-37,39,41-43H2,1-2H3,(H,52,55)/b7-5-,12-10+,13-11-,18-17-,21-20-,24-23-,27-26-,32-30+,40-38+ |
| InChIKey | GTSUCFXOUHSINX-UGPAZKMMNA-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 | CCCC\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 |