| SpectraBase Compound ID | sYBpkk0J1x |
|---|---|
| InChI | InChI=1S/C41H73NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-39(44)48-33-24-26-40(3)32(30-33)19-20-34-36-22-21-35(41(36,4)27-25-37(34)40)31(2)18-23-38(43)42-28-29-49(45,46)47/h31-37H,5-30H2,1-4H3,(H,42,43)(H,45,46,47) |
| InChIKey | OGQIWMRGJFMHIG-UHFFFAOYNA-N |
| Mol Weight | 708.1 g/mol |
| Molecular Formula | C41H73NO6S |
| Exact Mass | 707.51586 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | E3JNwm2bvzt |
|---|---|
| Name | ST 24:1;O3;T/15:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 707.515860243 u |
| Formula | C41H73NO6S |
| InChI | InChI=1S/C41H73NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-39(44)48-33-24-26-40(3)32(30-33)19-20-34-36-22-21-35(41(36,4)27-25-37(34)40)31(2)18-23-38(43)42-28-29-49(45,46)47/h31-37H,5-30H2,1-4H3,(H,42,43)(H,45,46,47) |
| InChIKey | OGQIWMRGJFMHIG-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 | CCCCCCCCCCCCCCC(=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 |