| SpectraBase Compound ID | GK0FLQ8seC0 |
|---|---|
| InChI | InChI=1S/C53H98O14/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-45(55)65-42(39-62-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)40-63-52-51(61)49(59)47(57)44(67-52)41-64-53-50(60)48(58)46(56)43(38-54)66-53/h17-20,42-44,46-54,56-61H,3-16,21-41H2,1-2H3/b19-17-,20-18- |
| InChIKey | UXSUDXLIFXVVAJ-CLFAGFIQNA-N |
| Mol Weight | 959.4 g/mol |
| Molecular Formula | C53H98O14 |
| Exact Mass | 958.695658 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1j04eQ4ZZaf |
|---|---|
| Name | DGDG O-18:1_20:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 958.695657822 u |
| Formula | C53H98O14 |
| InChI | InChI=1S/C53H98O14/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-45(55)65-42(39-62-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)40-63-52-51(61)49(59)47(57)44(67-52)41-64-53-50(60)48(58)46(56)43(38-54)66-53/h17-20,42-44,46-54,56-61H,3-16,21-41H2,1-2H3/b19-17-,20-18- |
| InChIKey | UXSUDXLIFXVVAJ-CLFAGFIQNA-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+HCOO]- |
| SMILES | CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |