| SpectraBase Compound ID | GsOGckIBS2C |
|---|---|
| InChI | InChI=1S/C51H91NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-49(57)58-41-34-35-50(3)40(36-41)29-30-42-44-32-31-43(51(44,4)46(53)37-45(42)50)39(2)28-33-47(54)52-38-48(55)56/h39-46,53H,5-38H2,1-4H3,(H,52,54)(H,55,56) |
| InChIKey | JCNKJPBHYXQHSZ-UHFFFAOYNA-N |
| Mol Weight | 814.3 g/mol |
| Molecular Formula | C51H91NO6 |
| Exact Mass | 813.68464 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3oSLyP3umoq |
|---|---|
| Name | ST 24:1;O4;G/25:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 813.684639648 u |
| Formula | C51H91NO6 |
| InChI | InChI=1S/C51H91NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-49(57)58-41-34-35-50(3)40(36-41)29-30-42-44-32-31-43(51(44,4)46(53)37-45(42)50)39(2)28-33-47(54)52-38-48(55)56/h39-46,53H,5-38H2,1-4H3,(H,52,54)(H,55,56) |
| InChIKey | JCNKJPBHYXQHSZ-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=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 |