| SpectraBase Compound ID | GzIYmXKrFl0 |
|---|---|
| InChI | InChI=1S/C36H61NO5/c1-5-6-7-8-9-10-11-12-34(41)42-27-19-21-35(3)26(23-27)14-15-28-30-17-16-29(36(30,4)22-20-31(28)35)25(2)13-18-32(38)37-24-33(39)40/h25-31H,5-24H2,1-4H3,(H,37,38)(H,39,40) |
| InChIKey | MAXNKQUKNIHIPE-UHFFFAOYNA-N |
| Mol Weight | 587.9 g/mol |
| Molecular Formula | C36H61NO5 |
| Exact Mass | 587.454974 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 | JjPzKYj628A |
|---|---|
| Name | ST 24:1;O3;G/10:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 587.454974063 u |
| Formula | C36H61NO5 |
| InChI | InChI=1S/C36H61NO5/c1-5-6-7-8-9-10-11-12-34(41)42-27-19-21-35(3)26(23-27)14-15-28-30-17-16-29(36(30,4)22-20-31(28)35)25(2)13-18-32(38)37-24-33(39)40/h25-31H,5-24H2,1-4H3,(H,37,38)(H,39,40) |
| InChIKey | MAXNKQUKNIHIPE-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 | CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)CCC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |