| SpectraBase Compound ID | 4SbAWEhjgsP |
|---|---|
| InChI | InChI=1S/C24H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h8-9,21-22,26H,5-7,10-20H2,1-4H3/b9-8- |
| InChIKey | DXOSUGMTWIRLER-HJWRWDBZNA-N |
| Mol Weight | 443.6 g/mol |
| Molecular Formula | C24H45NO6 |
| Exact Mass | 443.324688 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 74TQOqpYuSj |
|---|---|
| Name | LDGTS 14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Lysodiacylglyceryl trimethylhomoserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 443.324688167 u |
| Formula | C24H45NO6 |
| InChI | InChI=1S/C24H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h8-9,21-22,26H,5-7,10-20H2,1-4H3/b9-8- |
| InChIKey | DXOSUGMTWIRLER-HJWRWDBZNA-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+H]+ |
| SMILES | CCCC\C=C/CCCCCCCC(=O)OCC(O)COCCC(C([O-])=O)[N+](C)(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |