| SpectraBase Compound ID | 7EfmnHTSZTC |
|---|---|
| InChI | InChI=1S/C47H77NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28,34,36,40-42,44-47,49-50,52-54H,3-4,6,8-10,12,15,18,21,24,27,29-33,35,37-39H2,1-2H3,(H,48,51)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,28-14+,36-34+ |
| InChIKey | BBYQKEGQIHNKNF-DUIMLDJNNA-N |
| Mol Weight | 784.1 g/mol |
| Molecular Formula | C47H77NO8 |
| Exact Mass | 783.564918 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Bx9mZwTQwk3 |
|---|---|
| Name | HexCer 15:2;2O/26:6 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 783.564918435 u |
| Formula | C47H77NO8 |
| InChI | InChI=1S/C47H77NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28,34,36,40-42,44-47,49-50,52-54H,3-4,6,8-10,12,15,18,21,24,27,29-33,35,37-39H2,1-2H3,(H,48,51)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,28-14+,36-34+ |
| InChIKey | BBYQKEGQIHNKNF-DUIMLDJNNA-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 | CCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCC\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 |