| SpectraBase Compound ID | AsaEXeDf8D8 |
|---|---|
| InChI | InChI=1S/C65H105NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-40-38-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-24,26-27,29-30,32-33,35-36,38-39,41,44,46,52,54,58-60,62-65,67-68,70-72H,3-4,6,8-10,12,14-16,18,20-21,25,28,31,34,37,40,42-43,45,47-51,53,55-57H2,1-2H3,(H,66,69)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,33-32-,36-35-,38-22+,41-39-,46-44+,54-52+ |
| InChIKey | IBYBFFQVCKEBIO-BJOGTXAXNA-N |
| Mol Weight | 1028.6 g/mol |
| Molecular Formula | C65H105NO8 |
| Exact Mass | 1027.784019 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Jk7dwrqoSi3 |
|---|---|
| Name | HexCer 23:3;2O/36:9 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1027.784019337 u |
| Formula | C65H105NO8 |
| InChI | InChI=1S/C65H105NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-40-38-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-24,26-27,29-30,32-33,35-36,38-39,41,44,46,52,54,58-60,62-65,67-68,70-72H,3-4,6,8-10,12,14-16,18,20-21,25,28,31,34,37,40,42-43,45,47-51,53,55-57H2,1-2H3,(H,66,69)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,33-32-,36-35-,38-22+,41-39-,46-44+,54-52+ |
| InChIKey | IBYBFFQVCKEBIO-BJOGTXAXNA-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 | CCCCCCCCCC\C=C\CC\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/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 |