| SpectraBase Compound ID | 1lUVegapqHM |
|---|---|
| InChI | InChI=1S/C69H107NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,45,47-48,50,56,58,62-64,66-69,71-72,74-76H,3-4,6,8-10,12,15,18,20,23,26,29,32,35,38,41,44,46,49,51-55,57,59-61H2,1-2H3,(H,70,73)/b7-5-,13-11-,16-14+,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,47-45-,50-48+,58-56+ |
| InChIKey | XHKPWFIYNSGBKC-OIPPTETHNA-N |
| Mol Weight | 1078.6 g/mol |
| Molecular Formula | C69H107NO8 |
| Exact Mass | 1077.799669 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6pmlQdGf5LQ |
|---|---|
| Name | HexCer 19:3;2O/44:12 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1077.799669401 u |
| Formula | C69H107NO8 |
| InChI | InChI=1S/C69H107NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,45,47-48,50,56,58,62-64,66-69,71-72,74-76H,3-4,6,8-10,12,15,18,20,23,26,29,32,35,38,41,44,46,49,51-55,57,59-61H2,1-2H3,(H,70,73)/b7-5-,13-11-,16-14+,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,47-45-,50-48+,58-56+ |
| InChIKey | XHKPWFIYNSGBKC-OIPPTETHNA-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 | CCCCCC\C=C\CC\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/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 |