| SpectraBase Compound ID | CI6GeUOdo95 |
|---|---|
| InChI | InChI=1S/C42H78O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-34(45)55-30(27-52-33(44)24-4-2)28-53-41-40(51)38(49)36(47)32(57-41)29-54-42-39(50)37(48)35(46)31(26-43)56-42/h30-32,35-43,46-51H,3-29H2,1-2H3 |
| InChIKey | CQSSTNWGTRNCSD-UHFFFAOYNA-N |
| Mol Weight | 823.1 g/mol |
| Molecular Formula | C42H78O15 |
| Exact Mass | 822.534072 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8EgkczFmpP7 |
|---|---|
| Name | DGDG 4:0_23:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 822.534071797 u |
| Formula | C42H78O15 |
| InChI | InChI=1S/C42H78O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-34(45)55-30(27-52-33(44)24-4-2)28-53-41-40(51)38(49)36(47)32(57-41)29-54-42-39(50)37(48)35(46)31(26-43)56-42/h30-32,35-43,46-51H,3-29H2,1-2H3 |
| InChIKey | CQSSTNWGTRNCSD-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |