| SpectraBase Compound ID | 4W1i8Q2GwHa |
|---|---|
| InChI | InChI=1S/C43H77NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-41(46)50-35-26-28-42(3)34(32-35)21-22-36-38-24-23-37(43(38,4)29-27-39(36)42)33(2)20-25-40(45)44-30-31-51(47,48)49/h33-39H,5-32H2,1-4H3,(H,44,45)(H,47,48,49) |
| InChIKey | IQTLZNYQLRPUPN-UHFFFAOYNA-N |
| Mol Weight | 736.2 g/mol |
| Molecular Formula | C43H77NO6S |
| Exact Mass | 735.54716 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8XyZAovnq9j |
|---|---|
| Name | ST 24:1;O3;T/17:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 735.547160371 u |
| Formula | C43H77NO6S |
| InChI | InChI=1S/C43H77NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-41(46)50-35-26-28-42(3)34(32-35)21-22-36-38-24-23-37(43(38,4)29-27-39(36)42)33(2)20-25-40(45)44-30-31-51(47,48)49/h33-39H,5-32H2,1-4H3,(H,44,45)(H,47,48,49) |
| InChIKey | IQTLZNYQLRPUPN-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 | CCCCCCCCCCCCCCCCC(=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 |