| SpectraBase Compound ID | 89oOP3wbk2B |
|---|---|
| InChI | InChI=1S/C52H84N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36-40-44-51(58)61-47(41-37-33-29-27-12-10-8-6-4-2)42-38-34-31-32-35-39-43-49(56)53-45-50(57)54-48(46-55)52(59)60/h5,7,11,13,15-16,18-19,21-22,24-25,28,30,37,41,47-48,55H,3-4,6,8-10,12,14,17,20,23,26-27,29,31-36,38-40,42-46H2,1-2H3,(H,53,56)(H,54,57)(H,59,60)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,30-28-,41-37- |
| InChIKey | JJUXWUOQMDMTKJ-KZUAREIXNA-N |
| Mol Weight | 849.3 g/mol |
| Molecular Formula | C52H84N2O7 |
| Exact Mass | 848.627853 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 3AFylOlv87W |
|---|---|
| Name | NAGlySer 26:7/21:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 848.627853046 u |
| Formula | C52H84N2O7 |
| InChI | InChI=1S/C52H84N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36-40-44-51(58)61-47(41-37-33-29-27-12-10-8-6-4-2)42-38-34-31-32-35-39-43-49(56)53-45-50(57)54-48(46-55)52(59)60/h5,7,11,13,15-16,18-19,21-22,24-25,28,30,37,41,47-48,55H,3-4,6,8-10,12,14,17,20,23,26-27,29,31-36,38-40,42-46H2,1-2H3,(H,53,56)(H,54,57)(H,59,60)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,30-28-,41-37- |
| InChIKey | JJUXWUOQMDMTKJ-KZUAREIXNA-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 | CCCCCCCCC\C=C/C(CCCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCC\C=C/C\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 |