| SpectraBase Compound ID | BGcrXO5laQ7 |
|---|---|
| InChI | InChI=1S/C68H109NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-55-61(72)67(76)69-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)58-77-68-66(65(75)64(74)62(57-70)78-68)79-63(73)56-53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,30-32,34-35,37-38,41,47,50-51,54,59-62,64-66,68,70-72,74-75H,4-6,9,12-15,18,21-23,28-29,33,36,39-40,42-46,48-49,52-53,55-58H2,1-3H3,(H,69,76)/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,34-31-,37-35-,41-38-,50-47-,54-51? |
| InChIKey | XMDFUKGRHHIKOV-AJUXWNGXNA-N |
| Mol Weight | 1100.6 g/mol |
| Molecular Formula | C68H109NO10 |
| Exact Mass | 1099.805149 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Etlniycd9yn |
|---|---|
| Name | AHexCer (O-22:6)16:1;2O/24:5;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1099.805148704 u |
| Formula | C68H109NO10 |
| InChI | InChI=1S/C68H109NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-55-61(72)67(76)69-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)58-77-68-66(65(75)64(74)62(57-70)78-68)79-63(73)56-53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,30-32,34-35,37-38,41,47,50-51,54,59-62,64-66,68,70-72,74-75H,4-6,9,12-15,18,21-23,28-29,33,36,39-40,42-46,48-49,52-53,55-58H2,1-3H3,(H,69,76)/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,34-31-,37-35-,41-38-,50-47-,54-51? |
| InChIKey | XMDFUKGRHHIKOV-AJUXWNGXNA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCCC\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 |