| SpectraBase Compound ID | Gusz5avB9yZ |
|---|---|
| InChI | InChI=1S/C55H88O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-55(60)66-46-52(57)48-68-72(63,64)70-50-53(58)49-69-71(61,62)67-47-51(56)45-65-54(59)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-25,27-28,30-31,33,37,39,51-53,56-58H,3-4,9-10,15-16,21-22,26,29,32,34-36,38,40-50H2,1-2H3,(H,61,62)(H,63,64)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-25-,30-28-,33-31-,39-37- |
| InChIKey | AKOULDQSIPCIQJ-FBEHAYEINA-N |
| Mol Weight | 1051.2 g/mol |
| Molecular Formula | C55H88O15P2 |
| Exact Mass | 1050.559846 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 94vOTvTfrzY |
|---|---|
| Name | DLCL 24:5_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Dilysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1050.559846115 u |
| Formula | C55H88O15P2 |
| InChI | InChI=1S/C55H88O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-55(60)66-46-52(57)48-68-72(63,64)70-50-53(58)49-69-71(61,62)67-47-51(56)45-65-54(59)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-25,27-28,30-31,33,37,39,51-53,56-58H,3-4,9-10,15-16,21-22,26,29,32,34-36,38,40-50H2,1-2H3,(H,61,62)(H,63,64)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-25-,30-28-,33-31-,39-37- |
| InChIKey | AKOULDQSIPCIQJ-FBEHAYEINA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CC\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 |