| SpectraBase Compound ID | Dz5l61vnrKN |
|---|---|
| InChI | InChI=1S/C49H84O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-49(54)60-40-46(51)42-62-66(57,58)64-44-47(52)43-63-65(55,56)61-41-45(50)39-59-48(53)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,28,30,34,36,45-47,50-52H,3-4,6,8-10,12,14-16,19,22,25-27,29,31-33,35,37-44H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,13-11-,18-17-,21-20-,24-23-,30-28-,36-34- |
| InChIKey | QFPSQOJDZTYXAL-QTDTZXHANA-N |
| Mol Weight | 975.1 g/mol |
| Molecular Formula | C49H84O15P2 |
| Exact Mass | 974.528546 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FruyQ58xi2m |
|---|---|
| Name | DLCL 16:0_24:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Dilysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 974.528545986 u |
| Formula | C49H84O15P2 |
| InChI | InChI=1S/C49H84O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-49(54)60-40-46(51)42-62-66(57,58)64-44-47(52)43-63-65(55,56)61-41-45(50)39-59-48(53)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,28,30,34,36,45-47,50-52H,3-4,6,8-10,12,14-16,19,22,25-27,29,31-33,35,37-44H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,13-11-,18-17-,21-20-,24-23-,30-28-,36-34- |
| InChIKey | QFPSQOJDZTYXAL-QTDTZXHANA-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 | CCCCCCCCCCCCCCCC(=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 |