| SpectraBase Compound ID | 8XAnifzTDlq |
|---|---|
| InChI | InChI=1S/C61H101NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,32-35,39-42,48,50,54-56,58-61,63-64,66-68H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30-31,36-38,43-47,49,51-53H2,1-2H3,(H,62,65)/b7-5-,13-11-,19-17-,25-23-,29-28-,34-32+,35-33-,41-39-,42-40+,50-48+ |
| InChIKey | KWEZPZUBQPLGNZ-AXQRANLWNA-N |
| Mol Weight | 976.5 g/mol |
| Molecular Formula | C61H101NO8 |
| Exact Mass | 975.752719 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GKIXmCI9f5H |
|---|---|
| Name | HexCer 27:3;2O/28:7 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 975.752719208 u |
| Formula | C61H101NO8 |
| InChI | InChI=1S/C61H101NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,32-35,39-42,48,50,54-56,58-61,63-64,66-68H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30-31,36-38,43-47,49,51-53H2,1-2H3,(H,62,65)/b7-5-,13-11-,19-17-,25-23-,29-28-,34-32+,35-33-,41-39-,42-40+,50-48+ |
| InChIKey | KWEZPZUBQPLGNZ-AXQRANLWNA-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 | CCCCCCCCCCCCCC\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 |