| SpectraBase Compound ID | 6KeWXMfukJO |
|---|---|
| InChI | InChI=1S/C30H58O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-38-22-24(40-26(32)19-4-2)23-39-30-28(34)29(42-43(35,36)37)27(33)25(21-31)41-30/h24-25,27-31,33-34H,3-23H2,1-2H3,(H,35,36,37) |
| InChIKey | IDZCDRYPAPELMJ-UHFFFAOYNA-N |
| Mol Weight | 642.8 g/mol |
| Molecular Formula | C30H58O12S |
| Exact Mass | 642.364898 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HdK5ksqOxfb |
|---|---|
| Name | SMGDG O-17:0_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 642.364898470 u |
| Formula | C30H58O12S |
| InChI | InChI=1S/C30H58O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-38-22-24(40-26(32)19-4-2)23-39-30-28(34)29(42-43(35,36)37)27(33)25(21-31)41-30/h24-25,27-31,33-34H,3-23H2,1-2H3,(H,35,36,37) |
| InChIKey | IDZCDRYPAPELMJ-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 | CCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |