| SpectraBase Compound ID | HQkOHR7sbSs |
|---|---|
| InChI | InChI=1S/C52H94O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(55)65-40(37-62-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-63-51-50(61)48(59)46(57)42(67-51)39-64-52-49(60)47(58)45(56)41(36-53)66-52/h18-21,40-42,45-53,56-61H,3-17,22-39H2,1-2H3/b20-18-,21-19- |
| InChIKey | DGOWDWRKRRXKTJ-AUYXYSRINA-N |
| Mol Weight | 959.3 g/mol |
| Molecular Formula | C52H94O15 |
| Exact Mass | 958.659272 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7Uji98GDc1s |
|---|---|
| Name | DGDG 18:1_19:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 958.659272312 u |
| Formula | C52H94O15 |
| InChI | InChI=1S/C52H94O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(55)65-40(37-62-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-63-51-50(61)48(59)46(57)42(67-51)39-64-52-49(60)47(58)45(56)41(36-53)66-52/h18-21,40-42,45-53,56-61H,3-17,22-39H2,1-2H3/b20-18-,21-19- |
| InChIKey | DGOWDWRKRRXKTJ-AUYXYSRINA-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+CH3COO]- |
| SMILES | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |