| SpectraBase Compound ID | K670XwaV3NW |
|---|---|
| InChI | InChI=1S/C56H95NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-50-52-56(60)57-54(53-58)55(59)51-49-47-45-43-41-39-37-35-33-31-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30,32,36,38,42,44,49,51,54-55,58-59H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,31,33-35,37,39-41,43,45-48,50,52-53H2,1-2H3,(H,57,60)/b7-5-,13-11-,19-17-,25-23-,28-27-,32-30-,38-36-,44-42-,51-49+ |
| InChIKey | CLUNRFVZJRHCAW-HZPJCKQINA-N |
| Mol Weight | 830.4 g/mol |
| Molecular Formula | C56H95NO3 |
| Exact Mass | 829.731196 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CRRLW5nQO2m |
|---|---|
| Name | Cer 26:1;2O/30:8 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 829.731195920 u |
| Formula | C56H95NO3 |
| InChI | InChI=1S/C56H95NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-50-52-56(60)57-54(53-58)55(59)51-49-47-45-43-41-39-37-35-33-31-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30,32,36,38,42,44,49,51,54-55,58-59H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,31,33-35,37,39-41,43,45-48,50,52-53H2,1-2H3,(H,57,60)/b7-5-,13-11-,19-17-,25-23-,28-27-,32-30-,38-36-,44-42-,51-49+ |
| InChIKey | CLUNRFVZJRHCAW-HZPJCKQINA-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCC\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 |