| SpectraBase Compound ID | CgFhCHZV9Yl |
|---|---|
| InChI | InChI=1S/C68H121NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-57-62(71)61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)69-64(72)58-56-54-52-50-48-46-44-42-40-37-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,37,42,44,47,49,55,57,61-63,65-68,70-71,73-75H,3-5,7,9-11,13,15-17,19,21-23,25-36,38-41,43,45-46,48,50-54,56,58-60H2,1-2H3,(H,69,72)/b8-6-,14-12-,20-18-,37-24-,44-42-,49-47+,57-55+ |
| InChIKey | CVGUUCBHWJNYDV-FYRGSEJQNA-N |
| Mol Weight | 1080.7 g/mol |
| Molecular Formula | C68H121NO8 |
| Exact Mass | 1079.90922 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5hFnD3XhEVq |
|---|---|
| Name | HexCer 38:2;2O/24:5 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1079.909219852 u |
| Formula | C68H121NO8 |
| InChI | InChI=1S/C68H121NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-57-62(71)61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)69-64(72)58-56-54-52-50-48-46-44-42-40-37-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,37,42,44,47,49,55,57,61-63,65-68,70-71,73-75H,3-5,7,9-11,13,15-17,19,21-23,25-36,38-41,43,45-46,48,50-54,56,58-60H2,1-2H3,(H,69,72)/b8-6-,14-12-,20-18-,37-24-,44-42-,49-47+,57-55+ |
| InChIKey | CVGUUCBHWJNYDV-FYRGSEJQNA-N |
| Ion Polarity | P |
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\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 |