| SpectraBase Compound ID | 8CsHpZ03SQy |
|---|---|
| InChI | InChI=1S/C50H81NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-26,28-31,37,39,43-45,47-50,52-53,55-57H,3-4,6,8-10,12,14-15,18,21,24,27,32-36,38,40-42H2,1-2H3,(H,51,54)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,30-28-,31-29+,39-37+ |
| InChIKey | XNGWLVGWBUXKDP-CFWHQGCLNA-N |
| Mol Weight | 824.2 g/mol |
| Molecular Formula | C50H81NO8 |
| Exact Mass | 823.596219 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B4tnrk8LkoS |
|---|---|
| Name | HexCer 16:2;2O/28:7 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 823.596218564 u |
| Formula | C50H81NO8 |
| InChI | InChI=1S/C50H81NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-26,28-31,37,39,43-45,47-50,52-53,55-57H,3-4,6,8-10,12,14-15,18,21,24,27,32-36,38,40-42H2,1-2H3,(H,51,54)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,30-28-,31-29+,39-37+ |
| InChIKey | XNGWLVGWBUXKDP-CFWHQGCLNA-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 | CCCCCCC\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 |