| SpectraBase Compound ID | 5iAvBIZFf7C |
|---|---|
| InChI | InChI=1S/C53H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-53(56)58-51(49-54)50-57-52(55)47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,25-26,28-29,32,34,38,40,51,54H,3-4,6,8-10,12,14-16,21,24,27,30-31,33,35-37,39,41-50H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,23-22-,26-25-,29-28-,34-32-,40-38- |
| InChIKey | BNHPTFDVQHTPPU-MOEMALEJNA-N |
| Mol Weight | 803.3 g/mol |
| Molecular Formula | C53H86O5 |
| Exact Mass | 802.647526 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IrOYzX7gAQB |
|---|---|
| Name | DG 20:1_30:8 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 802.647525864 u |
| Formula | C53H86O5 |
| InChI | InChI=1S/C53H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-53(56)58-51(49-54)50-57-52(55)47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,25-26,28-29,32,34,38,40,51,54H,3-4,6,8-10,12,14-16,21,24,27,30-31,33,35-37,39,41-50H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,23-22-,26-25-,29-28-,34-32-,40-38- |
| InChIKey | BNHPTFDVQHTPPU-MOEMALEJNA-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 | CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC\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 |