| SpectraBase Compound ID | 8WoDIeM8hzH |
|---|---|
| InChI | InChI=1S/C53H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h19-22,41-43,46-54,57-62H,3-18,23-40H2,1-2H3/b21-19-,22-20- |
| InChIKey | CQASYGQNKVTQQR-WRBBJXAJNA-N |
| Mol Weight | 973.3 g/mol |
| Molecular Formula | C53H96O15 |
| Exact Mass | 972.674922 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | K6qaoKoKWzc |
|---|---|
| Name | DGDG 19:1_19:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 972.674922376 u |
| Formula | C53H96O15 |
| InChI | InChI=1S/C53H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h19-22,41-43,46-54,57-62H,3-18,23-40H2,1-2H3/b21-19-,22-20- |
| InChIKey | CQASYGQNKVTQQR-WRBBJXAJNA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |