| SpectraBase Compound ID | 5MDWmeWJRDV |
|---|---|
| InChI | InChI=1S/C48H78N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-36-40-47(54)57-43(37-33-29-27-25-12-10-8-6-4-2)38-34-31-32-35-39-45(52)49-41-46(53)50-44(42-51)48(55)56/h5,7,11,13,15-16,18-19,21-22,24,26,33,37,43-44,51H,3-4,6,8-10,12,14,17,20,23,25,27-32,34-36,38-42H2,1-2H3,(H,49,52)(H,50,53)(H,55,56)/b7-5-,13-11-,16-15-,19-18-,22-21-,26-24-,37-33- |
| InChIKey | IEYQUKYNKSISSQ-VJOJZUGONA-N |
| Mol Weight | 795.2 g/mol |
| Molecular Formula | C48H78N2O7 |
| Exact Mass | 794.580903 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LroOiNLG1HB |
|---|---|
| Name | NAGlySer 24:6/19:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 794.580902853 u |
| Formula | C48H78N2O7 |
| InChI | InChI=1S/C48H78N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-36-40-47(54)57-43(37-33-29-27-25-12-10-8-6-4-2)38-34-31-32-35-39-45(52)49-41-46(53)50-44(42-51)48(55)56/h5,7,11,13,15-16,18-19,21-22,24,26,33,37,43-44,51H,3-4,6,8-10,12,14,17,20,23,25,27-32,34-36,38-42H2,1-2H3,(H,49,52)(H,50,53)(H,55,56)/b7-5-,13-11-,16-15-,19-18-,22-21-,26-24-,37-33- |
| InChIKey | IEYQUKYNKSISSQ-VJOJZUGONA-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 | CCCCCCCCC\C=C/C(CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCC\C=C/C\C=C/C\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 |