SpectraBase Compound ID | 35NDNWXqMOJ |
---|---|
InChI | InChI=1S/C65H104O12/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2)55-74-65-63(61(70)60(69)62(77-65)64(71)72)76-59(68)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,25-26,28,30,32-33,37,39-40,42,56,60-63,65,69-70H,4-6,9,12-15,18,21-24,27,29,31,34-36,38,41,43-55H2,1-3H3,(H,71,72)/b10-7-,11-8-,19-16-,20-17-,28-25-,30-26-,33-32-,40-37-,42-39- |
InChIKey | HQMLGKZPTIWBLL-VJJPSQCANA-N |
Mol Weight | 1077.5 g/mol |
Molecular Formula | C65H104O12 |
Exact Mass | 1076.752779 g/mol |
SpectraBase Spectrum ID | FYaB9td9wXM |
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Name | ADGGA 18:0_18:4_20:5 |
Classification | Glycerolipids [GL] |
Comments | Acyl diacylglyceryl glucuronide |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1076.752778777 u |
Formula | C65H104O12 |
InChI | InChI=1S/C65H104O12/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2)55-74-65-63(61(70)60(69)62(77-65)64(71)72)76-59(68)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,25-26,28,30,32-33,37,39-40,42,56,60-63,65,69-70H,4-6,9,12-15,18,21-24,27,29,31,34-36,38,41,43-55H2,1-3H3,(H,71,72)/b10-7-,11-8-,19-16-,20-17-,28-25-,30-26-,33-32-,40-37-,42-39- |
InChIKey | HQMLGKZPTIWBLL-VJJPSQCANA-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 | CCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |