| SpectraBase Compound ID | 8XUDSUOG3Pd |
|---|---|
| InChI | InChI=1S/C71H112O12/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(72)79-60-62(81-64(73)58-55-52-49-46-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-40-36-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,32,34,36,39,42,44,47-48,51,53,56,62,66-69,71,75-76H,4-6,8,11,13-15,17,20,22-24,26,29-31,33,35,37-38,40-41,43,45-46,49-50,52,54-55,57-61H2,1-3H3,(H,77,78)/b10-7-,12-9-,19-16-,21-18-,28-25-,34-32-,36-27-,42-39-,47-44-,51-48-,56-53- |
| InChIKey | PPABLJMHMARPDK-IPFAJZNJNA-N |
| Mol Weight | 1157.7 g/mol |
| Molecular Formula | C71H112O12 |
| Exact Mass | 1156.815379 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7900BonXCLC |
|---|---|
| Name | ADGGA 18:5_22:0_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1156.815379034 u |
| Formula | C71H112O12 |
| InChI | InChI=1S/C71H112O12/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(72)79-60-62(81-64(73)58-55-52-49-46-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-40-36-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,32,34,36,39,42,44,47-48,51,53,56,62,66-69,71,75-76H,4-6,8,11,13-15,17,20,22-24,26,29-31,33,35,37-38,40-41,43,45-46,49-50,52,54-55,57-61H2,1-3H3,(H,77,78)/b10-7-,12-9-,19-16-,21-18-,28-25-,34-32-,36-27-,42-39-,47-44-,51-48-,56-53- |
| InChIKey | PPABLJMHMARPDK-IPFAJZNJNA-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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O)COC(=O)CC\C=C/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 |