| SpectraBase Compound ID | 9t2Nj1PRkLS |
|---|---|
| InChI | InChI=1S/C53H94O15P2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-53(58)64-44-50(55)46-66-70(61,62)68-48-51(56)47-67-69(59,60)65-45-49(54)43-63-52(57)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,20,25,27,29,31,49-51,54-56H,3-5,7,9,11,13,15,17,19,21-24,26,28,30,32-48H2,1-2H3,(H,59,60)(H,61,62)/b8-6-,12-10+,16-14+,20-18-,27-25+,31-29+ |
| InChIKey | OHQBMNSRAUOMJX-DKDXVJKCNA-N |
| Mol Weight | 1033.3 g/mol |
| Molecular Formula | C53H94O15P2 |
| Exact Mass | 1032.606796 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DUW5vFBg5AS |
|---|---|
| Name | DLCL 24:0_20:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Dilysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1032.606796308 u |
| Formula | C53H94O15P2 |
| InChI | InChI=1S/C53H94O15P2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-53(58)64-44-50(55)46-66-70(61,62)68-48-51(56)47-67-69(59,60)65-45-49(54)43-63-52(57)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,20,25,27,29,31,49-51,54-56H,3-5,7,9,11,13,15,17,19,21-24,26,28,30,32-48H2,1-2H3,(H,59,60)(H,61,62)/b8-6-,12-10+,16-14+,20-18-,27-25+,31-29+ |
| InChIKey | OHQBMNSRAUOMJX-DKDXVJKCNA-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 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCC\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 |