SpectraBase Compound ID | 7MRi3mmpnPh |
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InChI | InChI=1S/C79H134O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-44-40-37-33-30-26-22-18-14-10-6-2/h9-10,13-14,20-22,24-26,32-33,35,37,39,41,44,47,55,59,73-75,80H,5-8,11-12,15-19,23,27-31,34,36,38,40,42-43,45-46,48-54,56-58,60-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,24-20-,25-21-,26-22-,35-32-,37-33-,41-39-,47-44-,59-55- |
InChIKey | LJKSJPPBVWDAQQ-JDQVKOGNNA-N |
Mol Weight | 1417.9 g/mol |
Molecular Formula | C79H134O17P2 |
Exact Mass | 1416.909627 g/mol |
SpectraBase Spectrum ID | 6k9885y1oGk |
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Name | CL 14:1_18:5_18:0_20:4 |
Classification | Glycerophospholipids [GP] |
Comments | Cardiolipin |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1416.909626834 u |
Formula | C79H134O17P2 |
InChI | InChI=1S/C79H134O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-44-40-37-33-30-26-22-18-14-10-6-2/h9-10,13-14,20-22,24-26,32-33,35,37,39,41,44,47,55,59,73-75,80H,5-8,11-12,15-19,23,27-31,34,36,38,40,42-43,45-46,48-54,56-58,60-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,24-20-,25-21-,26-22-,35-32-,37-33-,41-39-,47-44-,59-55- |
InChIKey | LJKSJPPBVWDAQQ-JDQVKOGNNA-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 | CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |