| SpectraBase Compound ID | 4IHWvqk9PgI |
|---|---|
| InChI | InChI=1S/C46H82O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(49)59-34(31-56-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-57-45-44(55)42(53)40(51)36(61-45)33-58-46-43(54)41(52)39(50)35(30-47)60-46/h12-15,34-36,39-47,50-55H,3-11,16-33H2,1-2H3/b14-12-,15-13- |
| InChIKey | CWUCXCBJZYCSTG-DZDAAMPGNA-N |
| Mol Weight | 875.1 g/mol |
| Molecular Formula | C46H82O15 |
| Exact Mass | 874.565372 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BP7kzo0RReE |
|---|---|
| Name | DGDG 15:1_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 874.565371925 u |
| Formula | C46H82O15 |
| InChI | InChI=1S/C46H82O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(49)59-34(31-56-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-57-45-44(55)42(53)40(51)36(61-45)33-58-46-43(54)41(52)39(50)35(30-47)60-46/h12-15,34-36,39-47,50-55H,3-11,16-33H2,1-2H3/b14-12-,15-13- |
| InChIKey | CWUCXCBJZYCSTG-DZDAAMPGNA-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 | CCCCCC\C=C/CCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |