| SpectraBase Compound ID | 7oruftcA1Bq |
|---|---|
| InChI | InChI=1S/C52H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-43-47-52(57)58-49(45-41-37-35-38-42-46-50(54)53-48-51(55)56)44-40-36-33-31-29-27-16-14-12-10-8-6-4-2/h6,8,12,14-15,17,19-20,22-23,27,29,33,36,49H,3-5,7,9-11,13,16,18,21,24-26,28,30-32,34-35,37-48H2,1-2H3,(H,53,54)(H,55,56)/b8-6-,14-12-,17-15-,20-19-,23-22-,29-27-,36-33- |
| InChIKey | TXWHPJKHPLATOR-BQROZRJTNA-N |
| Mol Weight | 806.3 g/mol |
| Molecular Formula | C52H87NO5 |
| Exact Mass | 805.658425 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AedscNxCJxV |
|---|---|
| Name | NAGly 26:3/24:4 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 805.658424900 u |
| Formula | C52H87NO5 |
| InChI | InChI=1S/C52H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-43-47-52(57)58-49(45-41-37-35-38-42-46-50(54)53-48-51(55)56)44-40-36-33-31-29-27-16-14-12-10-8-6-4-2/h6,8,12,14-15,17,19-20,22-23,27,29,33,36,49H,3-5,7,9-11,13,16,18,21,24-26,28,30-32,34-35,37-48H2,1-2H3,(H,53,54)(H,55,56)/b8-6-,14-12-,17-15-,20-19-,23-22-,29-27-,36-33- |
| InChIKey | TXWHPJKHPLATOR-BQROZRJTNA-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 | OC(=O)CN%20.CC/C=C\C/C=C\C/C=C\C/C=C\CCC%10CCCCCCCC(=O)%20.CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |