| SpectraBase Compound ID | CV8wlDUir34 |
|---|---|
| InChI | InChI=1S/C79H131NO10/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-41-43-45-47-49-52-55-58-61-64-67-74(84)90-77-76(86)75(85)73(68-81)89-79(77)88-69-70(71(82)65-62-59-56-53-50-24-21-18-15-12-9-6-3)80-78(87)72(83)66-63-60-57-54-51-48-46-44-42-40-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,36-37,42,44,48,51,62,65,70-73,75-77,79,81-83,85-86H,4-6,9,12-15,18,21-24,29-30,35,38-41,43,45-47,49-50,52-61,63-64,66-69H2,1-3H3,(H,80,87)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,37-36-,44-42-,51-48-,65-62? |
| InChIKey | SDMDIAOSDKVDJF-DMEIWCQVNA-N |
| Mol Weight | 1254.9 g/mol |
| Molecular Formula | C79H131NO10 |
| Exact Mass | 1253.977299 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FR9ewjZTeFH |
|---|---|
| Name | AHexCer (O-30:5)17:1;2O/26:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1253.977299412 u |
| Formula | C79H131NO10 |
| InChI | InChI=1S/C79H131NO10/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-41-43-45-47-49-52-55-58-61-64-67-74(84)90-77-76(86)75(85)73(68-81)89-79(77)88-69-70(71(82)65-62-59-56-53-50-24-21-18-15-12-9-6-3)80-78(87)72(83)66-63-60-57-54-51-48-46-44-42-40-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,36-37,42,44,48,51,62,65,70-73,75-77,79,81-83,85-86H,4-6,9,12-15,18,21-24,29-30,35,38-41,43,45-47,49-50,52-61,63-64,66-69H2,1-3H3,(H,80,87)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,37-36-,44-42-,51-48-,65-62? |
| InChIKey | SDMDIAOSDKVDJF-DMEIWCQVNA-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 | CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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 |