| SpectraBase Compound ID | JCSzatpNC3y |
|---|---|
| InChI | InChI=1S/C35H62O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-44-21-25(47-24(2)37)22-45-34-33(43)31(41)29(39)27(49-34)23-46-35-32(42)30(40)28(38)26(20-36)48-35/h7-8,10-11,25-36,38-43H,3-6,9,12-23H2,1-2H3/b8-7-,11-10- |
| InChIKey | NZTLAWHCEKTSGL-NQLNTKRDNA-N |
| Mol Weight | 706.9 g/mol |
| Molecular Formula | C35H62O14 |
| Exact Mass | 706.413957 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9qR1vjkjK70 |
|---|---|
| Name | DGDG O-18:2_2:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 706.413956662 u |
| Formula | C35H62O14 |
| InChI | InChI=1S/C35H62O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-44-21-25(47-24(2)37)22-45-34-33(43)31(41)29(39)27(49-34)23-46-35-32(42)30(40)28(38)26(20-36)48-35/h7-8,10-11,25-36,38-43H,3-6,9,12-23H2,1-2H3/b8-7-,11-10- |
| InChIKey | NZTLAWHCEKTSGL-NQLNTKRDNA-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+Na]+ |
| SMILES | CCCCC\C=C/C\C=C/CCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |