| SpectraBase Compound ID | 9ILsG9M8m9e |
|---|---|
| InChI | InChI=1S/C50H89NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-48(56)57-40-33-34-49(3)39(35-40)28-29-41-43-31-30-42(50(43,4)45(52)36-44(41)49)38(2)27-32-46(53)51-37-47(54)55/h38-45,52H,5-37H2,1-4H3,(H,51,53)(H,54,55) |
| InChIKey | USMPFJAOXFAXBH-UHFFFAOYNA-N |
| Mol Weight | 800.3 g/mol |
| Molecular Formula | C50H89NO6 |
| Exact Mass | 799.66899 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6tWugF8h6Uk |
|---|---|
| Name | ST 24:1;O4;G/24:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 799.668989584 u |
| Formula | C50H89NO6 |
| InChI | InChI=1S/C50H89NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-48(56)57-40-33-34-49(3)39(35-40)28-29-41-43-31-30-42(50(43,4)45(52)36-44(41)49)38(2)27-32-46(53)51-37-47(54)55/h38-45,52H,5-37H2,1-4H3,(H,51,53)(H,54,55) |
| InChIKey | USMPFJAOXFAXBH-UHFFFAOYNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |