| SpectraBase Compound ID | 3yVQIHWURWu |
|---|---|
| InChI | InChI=1S/C77H137NO10/c1-3-5-7-9-11-13-15-16-38-42-45-49-53-57-61-65-73(82)86-66-62-58-54-50-46-43-40-37-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-36-39-41-44-48-52-56-60-64-72(81)78-69(68-87-77-76(85)75(84)74(83)71(67-79)88-77)70(80)63-59-55-51-47-14-12-10-8-6-4-2/h6,8,11,13-14,16,19,21,25,27,38,47,59,63,69-71,74-77,79-80,83-85H,3-5,7,9-10,12,15,17-18,20,22-24,26,28-37,39-46,48-58,60-62,64-68H2,1-2H3,(H,78,81)/b8-6+,13-11-,21-19-,27-25-,38-16-,47-14+,63-59+ |
| InChIKey | DMPWQISGHWLKHO-JMAGAHFHNA-N |
| Mol Weight | 1236.9 g/mol |
| Molecular Formula | C77H137NO10 |
| Exact Mass | 1236.02425 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HeUhJdCob5N |
|---|---|
| Name | HexCer 53:5;3O(FA 18:2) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1236.024249605 u |
| Formula | C77H137NO10 |
| InChI | InChI=1S/C77H137NO10/c1-3-5-7-9-11-13-15-16-38-42-45-49-53-57-61-65-73(82)86-66-62-58-54-50-46-43-40-37-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-36-39-41-44-48-52-56-60-64-72(81)78-69(68-87-77-76(85)75(84)74(83)71(67-79)88-77)70(80)63-59-55-51-47-14-12-10-8-6-4-2/h6,8,11,13-14,16,19,21,25,27,38,47,59,63,69-71,74-77,79-80,83-85H,3-5,7,9-10,12,15,17-18,20,22-24,26,28-37,39-46,48-58,60-62,64-68H2,1-2H3,(H,78,81)/b8-6+,13-11-,21-19-,27-25-,38-16-,47-14+,63-59+ |
| InChIKey | DMPWQISGHWLKHO-JMAGAHFHNA-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 | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |