| SpectraBase Compound ID | DXmAJeRoh7T |
|---|---|
| InChI | InChI=1S/C55H92N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-39-43-47-54(61)64-50(44-40-36-33-31-29-27-25-18-16-14-12-10-8-6-4-2)45-41-37-35-38-42-46-52(59)56-48-53(60)57-51(49-58)55(62)63/h6,8,12,14-15,17-18,20-21,23-25,29,31,50-51,58H,3-5,7,9-11,13,16,19,22,26-28,30,32-49H2,1-2H3,(H,56,59)(H,57,60)(H,62,63)/b8-6-,14-12-,17-15-,21-20-,24-23-,25-18-,31-29- |
| InChIKey | WXGSRAJSXISJQM-VZUPMKRVNA-N |
| Mol Weight | 893.3 g/mol |
| Molecular Formula | C55H92N2O7 |
| Exact Mass | 892.690453 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | APsZCYObPx8 |
|---|---|
| Name | NAGlySer 24:3/26:4 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 892.690453303 u |
| Formula | C55H92N2O7 |
| InChI | InChI=1S/C55H92N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-39-43-47-54(61)64-50(44-40-36-33-31-29-27-25-18-16-14-12-10-8-6-4-2)45-41-37-35-38-42-46-52(59)56-48-53(60)57-51(49-58)55(62)63/h6,8,12,14-15,17-18,20-21,23-25,29,31,50-51,58H,3-5,7,9-11,13,16,19,22,26-28,30,32-49H2,1-2H3,(H,56,59)(H,57,60)(H,62,63)/b8-6-,14-12-,17-15-,21-20-,24-23-,25-18-,31-29- |
| InChIKey | WXGSRAJSXISJQM-VZUPMKRVNA-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 | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |