| SpectraBase Compound ID | 6bxu2qt3FJ8 |
|---|---|
| InChI | InChI=1S/C49H80N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-38-44(39-35-31-29-32-36-40-46(53)50-42-47(54)51-45(43-52)49(56)57)58-48(55)41-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26,33,37,44-45,52H,3-5,7,9-11,13,16,19,22,25,27-32,34-36,38-43H2,1-2H3,(H,50,53)(H,51,54)(H,56,57)/b8-6-,14-12-,17-15-,20-18-,23-21-,26-24-,37-33- |
| InChIKey | WEXMYFSZRIISJA-GHBWQSOINA-N |
| Mol Weight | 809.2 g/mol |
| Molecular Formula | C49H80N2O7 |
| Exact Mass | 808.596553 g/mol |
Mass Spectrum (LC)
Subscribe to view the full spectrum.
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | DKBdPGHnJLk |
|---|---|
| Name | NAGlySer 18:5/26:2 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 808.596552917 u |
| Formula | C49H80N2O7 |
| InChI | InChI=1S/C49H80N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-38-44(39-35-31-29-32-36-40-46(53)50-42-47(54)51-45(43-52)49(56)57)58-48(55)41-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26,33,37,44-45,52H,3-5,7,9-11,13,16,19,22,25,27-32,34-36,38-43H2,1-2H3,(H,50,53)(H,51,54)(H,56,57)/b8-6-,14-12-,17-15-,20-18-,23-21-,26-24-,37-33- |
| InChIKey | WEXMYFSZRIISJA-GHBWQSOINA-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 | CCCCCCC\C=C/C\C=C/CCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)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 |