| SpectraBase Compound ID | Cp0IJiJoaN8 |
|---|---|
| InChI | InChI=1S/C73H117NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-39-41-43-46-49-52-55-58-61-68(78)84-71-70(80)69(79)67(62-75)83-73(71)82-63-64(65(76)59-56-53-50-47-44-24-21-18-15-12-9-6-3)74-72(81)66(77)60-57-54-51-48-45-42-40-38-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,37-40,45,48,54,56-57,59,64-67,69-71,73,75-77,79-80H,4-6,9,12-15,18,21-24,29-30,33,36,41-44,46-47,49-53,55,58,60-63H2,1-3H3,(H,74,81)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,35-34-,39-37-,40-38-,48-45-,57-54-,59-56? |
| InChIKey | ZQFQSEYFWUUXFU-BFMIHWARNA-N |
| Mol Weight | 1168.7 g/mol |
| Molecular Formula | C73H117NO10 |
| Exact Mass | 1167.867749 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5DZYyZWEAs3 |
|---|---|
| Name | AHexCer (O-28:6)17:1;2O/22:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1167.867748961 u |
| Formula | C73H117NO10 |
| InChI | InChI=1S/C73H117NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-39-41-43-46-49-52-55-58-61-68(78)84-71-70(80)69(79)67(62-75)83-73(71)82-63-64(65(76)59-56-53-50-47-44-24-21-18-15-12-9-6-3)74-72(81)66(77)60-57-54-51-48-45-42-40-38-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,37-40,45,48,54,56-57,59,64-67,69-71,73,75-77,79-80H,4-6,9,12-15,18,21-24,29-30,33,36,41-44,46-47,49-53,55,58,60-63H2,1-3H3,(H,74,81)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,35-34-,39-37-,40-38-,48-45-,57-54-,59-56? |
| InChIKey | ZQFQSEYFWUUXFU-BFMIHWARNA-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 | CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)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 |