| SpectraBase Compound ID | 17fbyruHLn1 |
|---|---|
| InChI | InChI=1S/C57H94O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-56(61)67-47-53(58)49-69-73(63,64)71-51-55(60)52-72-74(65,66)70-50-54(59)48-68-57(62)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29,31,35,37,41,43,53-55,58-60H,3-4,6,8-10,15-16,21-22,27-28,30,32-34,36,38-40,42,44-52H2,1-2H3,(H,63,64)(H,65,66)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,37-35-,43-41- |
| InChIKey | DBRZFTUWONVSJX-WTBGNNDGNA-N |
| Mol Weight | 1081.3 g/mol |
| Molecular Formula | C57H94O15P2 |
| Exact Mass | 1080.606796 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5COODWVneWv |
|---|---|
| Name | DLCL 24:3_24:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Dilysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1080.606796308 u |
| Formula | C57H94O15P2 |
| InChI | InChI=1S/C57H94O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-56(61)67-47-53(58)49-69-73(63,64)71-51-55(60)52-72-74(65,66)70-50-54(59)48-68-57(62)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29,31,35,37,41,43,53-55,58-60H,3-4,6,8-10,15-16,21-22,27-28,30,32-34,36,38-40,42,44-52H2,1-2H3,(H,63,64)(H,65,66)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,37-35-,43-41- |
| InChIKey | DBRZFTUWONVSJX-WTBGNNDGNA-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 | CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=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 |