| SpectraBase Compound ID | 6G0uqf8LbVs |
|---|---|
| InChI | InChI=1S/C63H122O14/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-55(65)75-52(49-72-47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2)50-73-62-61(71)59(69)57(67)54(77-62)51-74-63-60(70)58(68)56(66)53(48-64)76-63/h52-54,56-64,66-71H,3-51H2,1-2H3 |
| InChIKey | NWCPDIIKBQATMV-UHFFFAOYNA-N |
| Mol Weight | 1103.7 g/mol |
| Molecular Formula | C63H122O14 |
| Exact Mass | 1102.883459 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 | 3SDDRRvIhYx |
|---|---|
| Name | DGDG O-21:0_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1102.883458594 u |
| Formula | C63H122O14 |
| InChI | InChI=1S/C63H122O14/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-55(65)75-52(49-72-47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2)50-73-62-61(71)59(69)57(67)54(77-62)51-74-63-60(70)58(68)56(66)53(48-64)76-63/h52-54,56-64,66-71H,3-51H2,1-2H3 |
| InChIKey | NWCPDIIKBQATMV-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |