| SpectraBase Compound ID | 2N0nBvf0Xvz |
|---|---|
| InChI | InChI=1S/C69H111NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-44-42-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-24,26-27,29-30,32-33,35-36,38-39,41-43,48,50,56,58,62-64,66-69,71-72,74-76H,3-4,6,8-10,12,14-16,18,20-21,25,28,31,34,37,40,44-47,49,51-55,57,59-61H2,1-2H3,(H,70,73)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-22+,43-41-,50-48+,58-56+ |
| InChIKey | DWBBSYCNVLXFHR-BARLVUHZNA-N |
| Mol Weight | 1082.6 g/mol |
| Molecular Formula | C69H111NO8 |
| Exact Mass | 1081.83097 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CD5tUN0glkO |
|---|---|
| Name | HexCer 23:3;2O/40:10 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1081.830969530 u |
| Formula | C69H111NO8 |
| InChI | InChI=1S/C69H111NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-44-42-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-24,26-27,29-30,32-33,35-36,38-39,41-43,48,50,56,58,62-64,66-69,71-72,74-76H,3-4,6,8-10,12,14-16,18,20-21,25,28,31,34,37,40,44-47,49,51-55,57,59-61H2,1-2H3,(H,70,73)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-22+,43-41-,50-48+,58-56+ |
| InChIKey | DWBBSYCNVLXFHR-BARLVUHZNA-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+CH3COO]- |
| SMILES | CCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC\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/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |