| SpectraBase Compound ID | 99BWd8hGK3f |
|---|---|
| InChI | InChI=1S/C49H84O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(53)59-39-45(50)41-61-65(55,56)63-43-47(52)44-64-66(57,58)62-42-46(51)40-60-49(54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17-21,23,25,27,45-47,50-52H,3-4,6,8,10,12,14,16,22,24,26,28-44H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,11-9+,15-13+,19-17-,20-18+,23-21+,27-25+ |
| InChIKey | MMUXWSNIIBVGSS-AAMVZMOPNA-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 | CqbrAiW8XAB |
|---|---|
| Name | DLCL 20:1_20:6 |
| 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/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(53)59-39-45(50)41-61-65(55,56)63-43-47(52)44-64-66(57,58)62-42-46(51)40-60-49(54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17-21,23,25,27,45-47,50-52H,3-4,6,8,10,12,14,16,22,24,26,28-44H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,11-9+,15-13+,19-17-,20-18+,23-21+,27-25+ |
| InChIKey | MMUXWSNIIBVGSS-AAMVZMOPNA-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 | CCCCCCCC\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\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |