| SpectraBase Compound ID | LtCy4QhrqN7 |
|---|---|
| InChI | InChI=1S/C55H87NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-51(59)56-48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)49(58)44-42-40-38-36-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-36,42,44,48-50,52-55,57-58,60-62H,3-4,6,8-10,12,15,18,21,24,27,30,33,37-41,43,45-47H2,1-2H3,(H,56,59)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,36-14+,44-42+ |
| InChIKey | PWEJDCANOWHDLZ-VMIGOINSNA-N |
| Mol Weight | 890.3 g/mol |
| Molecular Formula | C55H87NO8 |
| Exact Mass | 889.643169 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5rpPV8P9269 |
|---|---|
| Name | HexCer 15:2;2O/34:9 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 889.643168757 u |
| Formula | C55H87NO8 |
| InChI | InChI=1S/C55H87NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-51(59)56-48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)49(58)44-42-40-38-36-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-36,42,44,48-50,52-55,57-58,60-62H,3-4,6,8-10,12,15,18,21,24,27,30,33,37-41,43,45-47H2,1-2H3,(H,56,59)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,36-14+,44-42+ |
| InChIKey | PWEJDCANOWHDLZ-VMIGOINSNA-N |
| Ion Polarity | P |
| 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+H]+ |
| SMILES | CCCCCC\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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |