| SpectraBase Compound ID | DuDsu6uNONE |
|---|---|
| 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/h5,7,11,13,17-18,20-21,23-24,26,28,31,33,49H,3-4,6,8-10,12,14-16,19,22,25,27,29-30,32,34-48H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,13-11-,18-17-,21-20-,24-23-,28-26-,33-31- |
| InChIKey | VTEDSJGKOYMKST-GFOQCXJTNA-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 | 6d57YiST7qM |
|---|---|
| Name | NAGly 26:6/24:1 |
| 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/h5,7,11,13,17-18,20-21,23-24,26,28,31,33,49H,3-4,6,8-10,12,14-16,19,22,25,27,29-30,32,34-48H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,13-11-,18-17-,21-20-,24-23-,28-26-,33-31- |
| InChIKey | VTEDSJGKOYMKST-GFOQCXJTNA-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 | OC(=O)CN%20.CCCCCCCCCC/C=C\CCCC%10CCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |