| SpectraBase Compound ID | 7OXuoeDjNmd |
|---|---|
| InChI | InChI=1S/C57H110O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-56(59)61-54-55(53-58)62-57(60)52-50-48-46-44-42-40-37-18-16-14-12-10-8-6-4-2/h18,37,55,58H,3-17,19-36,38-54H2,1-2H3/b37-18- |
| InChIKey | KXECCNSYJUBOGF-AEVGBRMKNA-N |
| Mol Weight | 875.5 g/mol |
| Molecular Formula | C57H110O5 |
| Exact Mass | 874.835327 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | hQkTv0911K |
|---|---|
| Name | DG 36:0_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 874.835326637 u |
| Formula | C57H110O5 |
| InChI | InChI=1S/C57H110O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-56(59)61-54-55(53-58)62-57(60)52-50-48-46-44-42-40-37-18-16-14-12-10-8-6-4-2/h18,37,55,58H,3-17,19-36,38-54H2,1-2H3/b37-18- |
| InChIKey | KXECCNSYJUBOGF-AEVGBRMKNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |