| SpectraBase Compound ID | EbrdmIpd1Fn |
|---|---|
| InChI | InChI=1S/C59H97NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)53(62)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30-33,37-40,46,48,52-54,56-59,61-62,64-66H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,34-36,41-45,47,49-51H2,1-2H3,(H,60,63)/b7-5-,13-11-,19-17-,25-23-,28-27-,32-30+,33-31-,39-37-,40-38+,48-46+ |
| InChIKey | CLRMDHZCNHPWGQ-GTELOKSHNA-N |
| Mol Weight | 948.4 g/mol |
| Molecular Formula | C59H97NO8 |
| Exact Mass | 947.721419 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8CqfdkZHyQN |
|---|---|
| Name | HexCer 25:3;2O/28:7 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 947.721419079 u |
| Formula | C59H97NO8 |
| InChI | InChI=1S/C59H97NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)53(62)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30-33,37-40,46,48,52-54,56-59,61-62,64-66H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,34-36,41-45,47,49-51H2,1-2H3,(H,60,63)/b7-5-,13-11-,19-17-,25-23-,28-27-,32-30+,33-31-,39-37-,40-38+,48-46+ |
| InChIKey | CLRMDHZCNHPWGQ-GTELOKSHNA-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 | CCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC\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 |