| SpectraBase Compound ID | 2KD84JrjC1E |
|---|---|
| InChI | InChI=1S/C45H84O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-54-31-34(57-37(47)28-4-2)32-55-44-43(53)41(51)39(49)36(59-44)33-56-45-42(52)40(50)38(48)35(30-46)58-45/h13-14,34-36,38-46,48-53H,3-12,15-33H2,1-2H3/b14-13- |
| InChIKey | AOECVWJPBIZHJH-YPKPFQOONA-N |
| Mol Weight | 849.2 g/mol |
| Molecular Formula | C45H84O14 |
| Exact Mass | 848.586107 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 644ov1uzDsW |
|---|---|
| Name | DGDG O-26:1_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 848.586107371 u |
| Formula | C45H84O14 |
| InChI | InChI=1S/C45H84O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-54-31-34(57-37(47)28-4-2)32-55-44-43(53)41(51)39(49)36(59-44)33-56-45-42(52)40(50)38(48)35(30-46)58-45/h13-14,34-36,38-46,48-53H,3-12,15-33H2,1-2H3/b14-13- |
| InChIKey | AOECVWJPBIZHJH-YPKPFQOONA-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+NH4]+ |
| SMILES | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |