| SpectraBase Compound ID | F1qlHWELGwO |
|---|---|
| InChI | InChI=1S/C51H84O15P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-51(56)62-42-48(53)44-64-68(59,60)66-46-49(54)45-65-67(57,58)63-43-47(52)41-61-50(55)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,9,11-15,17-22,24,26,28,30,47-49,52-54H,3-4,6,8,10,16,23,25,27,29,31-46H2,1-2H3,(H,57,58)(H,59,60)/b7-5+,11-9+,14-12-,15-13-,19-17+,20-18-,22-21+,26-24+,30-28+ |
| InChIKey | KXBTVAQHFXRGIO-NUARRBIGNA-N |
| Mol Weight | 999.2 g/mol |
| Molecular Formula | C51H84O15P2 |
| Exact Mass | 998.528546 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | A8LCGrot48V |
|---|---|
| Name | DLCL 20:2_22:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Dilysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 998.528545986 u |
| Formula | C51H84O15P2 |
| InChI | InChI=1S/C51H84O15P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-51(56)62-42-48(53)44-64-68(59,60)66-46-49(54)45-65-67(57,58)63-43-47(52)41-61-50(55)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,9,11-15,17-22,24,26,28,30,47-49,52-54H,3-4,6,8,10,16,23,25,27,29,31-46H2,1-2H3,(H,57,58)(H,59,60)/b7-5+,11-9+,14-12-,15-13-,19-17+,20-18-,22-21+,26-24+,30-28+ |
| InChIKey | KXBTVAQHFXRGIO-NUARRBIGNA-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/CCCCCCCCCC(=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/C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |