| SpectraBase Compound ID | EuwNu5JHdIE |
|---|---|
| InChI | InChI=1S/C47H80O15P2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-47(52)58-38-44(49)40-60-64(55,56)62-42-45(50)41-61-63(53,54)59-39-43(48)37-57-46(51)35-33-31-29-27-25-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,26,28,32,34,43-45,48-50H,3-4,6,8-10,12,14-15,18,21,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,13-11-,17-16-,20-19-,23-22-,28-26-,34-32- |
| InChIKey | IUXVJEKWCTYYHD-JMRJSUDFNA-N |
| Mol Weight | 947.1 g/mol |
| Molecular Formula | C47H80O15P2 |
| Exact Mass | 946.497246 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LtJkZfW88te |
|---|---|
| Name | DLCL 14:0_24:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Dilysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 946.497245857 u |
| Formula | C47H80O15P2 |
| InChI | InChI=1S/C47H80O15P2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-47(52)58-38-44(49)40-60-64(55,56)62-42-45(50)41-61-63(53,54)59-39-43(48)37-57-46(51)35-33-31-29-27-25-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,26,28,32,34,43-45,48-50H,3-4,6,8-10,12,14-15,18,21,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,13-11-,17-16-,20-19-,23-22-,28-26-,34-32- |
| InChIKey | IUXVJEKWCTYYHD-JMRJSUDFNA-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 | CCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)C\C=C/C\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 |