| SpectraBase Compound ID | IJHc8ycN7Jb |
|---|---|
| InChI | InChI=1S/C77H141NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-73(81)78-70(69-85-77-76(84)75(83)74(82)72(68-79)86-77)71(80)66-64-62-60-58-56-54-52-50-48-46-44-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,27,29,48,50,56,58,64,66,70-72,74-77,79-80,82-84H,3-14,16,18-20,22,24-26,28,30-47,49,51-55,57,59-63,65,67-69H2,1-2H3,(H,78,81)/b17-15-,23-21-,29-27-,50-48+,58-56+,66-64+ |
| InChIKey | JJOJECAEXZUCTJ-JQPXQCSKNA-N |
| Mol Weight | 1209.0 g/mol |
| Molecular Formula | C77H141NO8 |
| Exact Mass | 1208.06572 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6j1np5NwZDe |
|---|---|
| Name | HexCer 29:3;2O/42:3 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1208.065720496 u |
| Formula | C77H141NO8 |
| InChI | InChI=1S/C77H141NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-73(81)78-70(69-85-77-76(84)75(83)74(82)72(68-79)86-77)71(80)66-64-62-60-58-56-54-52-50-48-46-44-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,27,29,48,50,56,58,64,66,70-72,74-77,79-80,82-84H,3-14,16,18-20,22,24-26,28,30-47,49,51-55,57,59-63,65,67-69H2,1-2H3,(H,78,81)/b17-15-,23-21-,29-27-,50-48+,58-56+,66-64+ |
| InChIKey | JJOJECAEXZUCTJ-JQPXQCSKNA-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 | CCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |