| SpectraBase Compound ID | 27pS7F2iAHV |
|---|---|
| InChI | InChI=1S/C77H120O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-42-45-48-51-54-57-60-63-75(80)87-66-72(78)67-89-94(83,84)90-68-73(79)69-91-95(85,86)92-71-74(93-77(82)65-62-59-56-53-50-47-44-39-30-27-24-21-18-15-12-9-6-3)70-88-76(81)64-61-58-55-52-49-46-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,40-44,47-49,51-52,72-74,78-79H,4-6,13-15,22-24,31-32,37-39,45-46,50,53-71H2,1-3H3,(H,83,84)(H,85,86)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,42-40-,43-41-,47-44-,51-48-,52-49- |
| InChIKey | IVSIBJBTQSKUGU-SADKHAJMNA-N |
| Mol Weight | 1363.7 g/mol |
| Molecular Formula | C77H120O16P2 |
| Exact Mass | 1362.805162 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 949Wqj4H1J7 |
|---|---|
| Name | MLCL 20:4_24:6_24:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1362.805161764 u |
| Formula | C77H120O16P2 |
| InChI | InChI=1S/C77H120O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-42-45-48-51-54-57-60-63-75(80)87-66-72(78)67-89-94(83,84)90-68-73(79)69-91-95(85,86)92-71-74(93-77(82)65-62-59-56-53-50-47-44-39-30-27-24-21-18-15-12-9-6-3)70-88-76(81)64-61-58-55-52-49-46-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,40-44,47-49,51-52,72-74,78-79H,4-6,13-15,22-24,31-32,37-39,45-46,50,53-71H2,1-3H3,(H,83,84)(H,85,86)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,42-40-,43-41-,47-44-,51-48-,52-49- |
| InChIKey | IVSIBJBTQSKUGU-SADKHAJMNA-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/CCCCCCC(=O)OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCC\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 |