| SpectraBase Compound ID | B4kn9Z5CPpS |
|---|---|
| InChI | InChI=1S/C54H94O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-57-52-53(51-55)58-54(56)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,40,42,53,55H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-39,41,43-52H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-,42-40- |
| InChIKey | KWEWCLHYITVGRG-CMBHLWEDNA-N |
| Mol Weight | 807.3 g/mol |
| Molecular Formula | C54H94O4 |
| Exact Mass | 806.715212 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 239TmvyQlh8 |
|---|---|
| Name | DG O-26:7_25:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 806.715211503 u |
| Formula | C54H94O4 |
| InChI | InChI=1S/C54H94O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-57-52-53(51-55)58-54(56)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,40,42,53,55H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-39,41,43-52H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-,42-40- |
| InChIKey | KWEWCLHYITVGRG-CMBHLWEDNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COCCCC\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 |