| SpectraBase Compound ID | 3eCD6P00nDt |
|---|---|
| InChI | InChI=1S/C77H129NO10/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-39-41-43-45-47-50-53-56-59-62-65-72(82)88-75-74(84)73(83)71(66-79)87-77(75)86-67-68(69(80)63-60-57-54-51-48-24-21-18-15-12-9-6-3)78-76(85)70(81)64-61-58-55-52-49-46-44-42-40-38-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,31-34,36-37,40,42,46,49,60,63,68-71,73-75,77,79-81,83-84H,4-7,9-10,12-15,18,21-24,29-30,35,38-39,41,43-45,47-48,50-59,61-62,64-67H2,1-3H3,(H,78,85)/b11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,37-36-,42-40-,49-46-,63-60? |
| InChIKey | DDAHOWNEPWPJIJ-FCHCFQMTNA-N |
| Mol Weight | 1228.9 g/mol |
| Molecular Formula | C77H129NO10 |
| Exact Mass | 1227.961649 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ivbf3uFADy |
|---|---|
| Name | AHexCer (O-28:4)17:1;2O/26:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1227.961649348 u |
| Formula | C77H129NO10 |
| InChI | InChI=1S/C77H129NO10/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-39-41-43-45-47-50-53-56-59-62-65-72(82)88-75-74(84)73(83)71(66-79)87-77(75)86-67-68(69(80)63-60-57-54-51-48-24-21-18-15-12-9-6-3)78-76(85)70(81)64-61-58-55-52-49-46-44-42-40-38-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,31-34,36-37,40,42,46,49,60,63,68-71,73-75,77,79-81,83-84H,4-7,9-10,12-15,18,21-24,29-30,35,38-39,41,43-45,47-48,50-59,61-62,64-67H2,1-3H3,(H,78,85)/b11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,37-36-,42-40-,49-46-,63-60? |
| InChIKey | DDAHOWNEPWPJIJ-FCHCFQMTNA-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 | CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)CCCCC\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 |