| SpectraBase Compound ID | ooDCLE4Rsu |
|---|---|
| InChI | InChI=1S/C63H102O12/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)52-71-55(64)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,29,31,34-35,37,41,44,54,58-61,63,67-68H,4-7,10,13-16,19,22-25,27-28,30,32-33,36,38-40,42-43,45-53H2,1-3H3,(H,69,70)/b11-8-,12-9-,20-17-,21-18-,29-26-,35-31-,37-34-,44-41- |
| InChIKey | VTTFSLIAHZJFBX-NKEHYHELNA-N |
| Mol Weight | 1051.5 g/mol |
| Molecular Formula | C63H102O12 |
| Exact Mass | 1050.737129 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GGp4E2pO0q |
|---|---|
| Name | ADGGA 20:0_16:4_18:4 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1050.737128712 u |
| Formula | C63H102O12 |
| InChI | InChI=1S/C63H102O12/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)52-71-55(64)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,29,31,34-35,37,41,44,54,58-61,63,67-68H,4-7,10,13-16,19,22-25,27-28,30,32-33,36,38-40,42-43,45-53H2,1-3H3,(H,69,70)/b11-8-,12-9-,20-17-,21-18-,29-26-,35-31-,37-34-,44-41- |
| InChIKey | VTTFSLIAHZJFBX-NKEHYHELNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(C(O)C1O)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |