| SpectraBase Compound ID | FsZovSYOAeW |
|---|---|
| InChI | InChI=1S/C51H82O11/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(53)61-43(42-60-51-48(56)46(54)47(55)49(62-51)50(57)58)41-59-44(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,25,29,31,35,37,43,46-49,51,54-56H,3-5,7,9-11,13,16,19,22-24,26-28,30,32-34,36,38-42H2,1-2H3,(H,57,58)/b8-6-,14-12-,17-15-,21-20-,25-18-,31-29-,37-35- |
| InChIKey | KVHPNDLFBSJOJW-QXGRQWKPNA-N |
| Mol Weight | 871.2 g/mol |
| Molecular Formula | C51H82O11 |
| Exact Mass | 870.585713 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 | 1RqrZl768Ty |
|---|---|
| Name | DGGA 24:2_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 870.585713449 u |
| Formula | C51H82O11 |
| InChI | InChI=1S/C51H82O11/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(53)61-43(42-60-51-48(56)46(54)47(55)49(62-51)50(57)58)41-59-44(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,25,29,31,35,37,43,46-49,51,54-56H,3-5,7,9-11,13,16,19,22-24,26-28,30,32-34,36,38-42H2,1-2H3,(H,57,58)/b8-6-,14-12-,17-15-,21-20-,25-18-,31-29-,37-35- |
| InChIKey | KVHPNDLFBSJOJW-QXGRQWKPNA-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 | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |