| SpectraBase Compound ID | 4nx1RQ3Sb1E |
|---|---|
| InChI | InChI=1S/C52H95NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-50(55)59-44-35-37-51(3)43(41-44)30-31-45-47-33-32-46(52(47,4)38-36-48(45)51)42(2)29-34-49(54)53-39-40-60(56,57)58/h42-48H,5-41H2,1-4H3,(H,53,54)(H,56,57,58) |
| InChIKey | TWCCDLRDTAFXJM-UHFFFAOYNA-N |
| Mol Weight | 862.4 g/mol |
| Molecular Formula | C52H95NO6S |
| Exact Mass | 861.688011 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 21bed4fJUx |
|---|---|
| Name | ST 24:1;O3;T/26:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 861.688010951 u |
| Formula | C52H95NO6S |
| InChI | InChI=1S/C52H95NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-50(55)59-44-35-37-51(3)43(41-44)30-31-45-47-33-32-46(52(47,4)38-36-48(45)51)42(2)29-34-49(54)53-39-40-60(56,57)58/h42-48H,5-41H2,1-4H3,(H,53,54)(H,56,57,58) |
| InChIKey | TWCCDLRDTAFXJM-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(O)(=O)=O)C4(C)CCC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |