| SpectraBase Compound ID | 9erQR0NqWaG |
|---|---|
| InChI | InChI=1S/C28H49NO18/c1-3-4-5-6-13(34)12(29-11(2)33)10-42-26-22(40)19(37)24(15(8-31)44-26)47-28-23(41)20(38)25(16(9-32)45-28)46-27-21(39)18(36)17(35)14(7-30)43-27/h5-6,12-28,30-32,34-41H,3-4,7-10H2,1-2H3,(H,29,33)/b6-5+ |
| InChIKey | MMAIRPKKOXHHRX-AATRIKPKNA-N |
| Mol Weight | 687.7 g/mol |
| Molecular Formula | C28H49NO18 |
| Exact Mass | 687.294964 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ChjwgPGdEAC |
|---|---|
| Name | Hex3Cer 10:1;2O |
| Classification | Sphingolipids [SP] |
| Comments | Trihexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 687.294963724 u |
| Formula | C28H49NO18 |
| InChI | InChI=1S/C28H49NO18/c1-3-4-5-6-13(34)12(29-11(2)33)10-42-26-22(40)19(37)24(15(8-31)44-26)47-28-23(41)20(38)25(16(9-32)45-28)46-27-21(39)18(36)17(35)14(7-30)43-27/h5-6,12-28,30-32,34-41H,3-4,7-10H2,1-2H3,(H,29,33)/b6-5+ |
| InChIKey | MMAIRPKKOXHHRX-AATRIKPKNA-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 | CCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |