| SpectraBase Compound ID | LXnJS5Wh5KM |
|---|---|
| InChI | InChI=1S/C50H90O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)63-38(35-60-41(52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-61-49-48(59)46(57)44(55)40(65-49)37-62-50-47(58)45(56)43(54)39(34-51)64-50/h16-19,38-40,43-51,54-59H,3-15,20-37H2,1-2H3/b18-16-,19-17- |
| InChIKey | WFWAKVMGHHQHIA-YGGBKCGDNA-N |
| Mol Weight | 931.3 g/mol |
| Molecular Formula | C50H90O15 |
| Exact Mass | 930.627972 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AyR3T3UyBZU |
|---|---|
| Name | DGDG 17:1_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 930.627972183 u |
| Formula | C50H90O15 |
| InChI | InChI=1S/C50H90O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)63-38(35-60-41(52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-61-49-48(59)46(57)44(55)40(65-49)37-62-50-47(58)45(56)43(54)39(34-51)64-50/h16-19,38-40,43-51,54-59H,3-15,20-37H2,1-2H3/b18-16-,19-17- |
| InChIKey | WFWAKVMGHHQHIA-YGGBKCGDNA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |