| SpectraBase Compound ID | IjxzzjXFDTa |
|---|---|
| InChI | InChI=1S/C78H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-74(82)79-71(70-86-78-77(85)76(84)75(83)73(69-80)87-78)72(81)67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35-36,40,42,46,48-49,51-52,54,57,59,65,67,71-73,75-78,80-81,83-85H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,37-39,41,43-45,47,50,53,55-56,58,60-64,66,68-70H2,1-2H3,(H,79,82)/b7-5-,13-11-,19-17-,25-23-,31-29-,36-35-,42-40-,48-46-,51-49+,54-52-,59-57+,67-65+ |
| InChIKey | NGWHMHQZLCLKHM-PFAVMEOSNA-N |
| Mol Weight | 1210.9 g/mol |
| Molecular Formula | C78H131NO8 |
| Exact Mass | 1209.98747 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4bcgU4SYDXF |
|---|---|
| Name | HexCer 36:3;2O/36:9 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1209.987470174 u |
| Formula | C78H131NO8 |
| InChI | InChI=1S/C78H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-74(82)79-71(70-86-78-77(85)76(84)75(83)73(69-80)87-78)72(81)67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35-36,40,42,46,48-49,51-52,54,57,59,65,67,71-73,75-78,80-81,83-85H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,37-39,41,43-45,47,50,53,55-56,58,60-64,66,68-70H2,1-2H3,(H,79,82)/b7-5-,13-11-,19-17-,25-23-,31-29-,36-35-,42-40-,48-46-,51-49+,54-52-,59-57+,67-65+ |
| InChIKey | NGWHMHQZLCLKHM-PFAVMEOSNA-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 | CCCCCCCCCCCCCCCCCCCCCCC\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 |