| SpectraBase Compound ID | F1nZM2rOU9a |
|---|---|
| InChI | InChI=1S/C77H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-73(81)78-70(69-85-77-76(84)75(83)74(82)72(68-79)86-77)71(80)66-64-62-60-58-56-54-52-50-48-46-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,34-35,37-38,40-41,43-44,47-50,53,55-56,58,64,66,70-72,74-77,79-80,82-84H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33,36,39,42,45-46,51-52,54,57,59-63,65,67-69H2,1-2H3,(H,78,81)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,49-47-,50-48+,55-53-,58-56+,66-64+ |
| InChIKey | PZHJJEDBHHGPPZ-SIQXVICHNA-N |
| Mol Weight | 1190.8 g/mol |
| Molecular Formula | C77H123NO8 |
| Exact Mass | 1189.92487 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | A7HjkUgBLGx |
|---|---|
| Name | HexCer 27:3;2O/44:12 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1189.924869917 u |
| Formula | C77H123NO8 |
| InChI | InChI=1S/C77H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-73(81)78-70(69-85-77-76(84)75(83)74(82)72(68-79)86-77)71(80)66-64-62-60-58-56-54-52-50-48-46-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,34-35,37-38,40-41,43-44,47-50,53,55-56,58,64,66,70-72,74-77,79-80,82-84H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33,36,39,42,45-46,51-52,54,57,59-63,65,67-69H2,1-2H3,(H,78,81)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,49-47-,50-48+,55-53-,58-56+,66-64+ |
| InChIKey | PZHJJEDBHHGPPZ-SIQXVICHNA-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 | CCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/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 |