| SpectraBase Compound ID | Dj5hyTkas45 |
|---|---|
| InChI | InChI=1S/C53H80N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45-52(59)62-48(42-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)43-40-41-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h5-8,11-14,17-19,21-22,24-25,27-29,32,34,38,42,48-49,56H,3-4,9-10,15-16,20,23,26,30-31,33,35-37,39-41,43-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,28-18-,29-27-,34-32-,42-38- |
| InChIKey | IDKMXZKBMUJMSA-GCFZHOGBNA-N |
| Mol Weight | 857.2 g/mol |
| Molecular Formula | C53H80N2O7 |
| Exact Mass | 856.596553 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KA5X5nsWKQd |
|---|---|
| Name | NAGlySer 26:6/22:5 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 856.596552917 u |
| Formula | C53H80N2O7 |
| InChI | InChI=1S/C53H80N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45-52(59)62-48(42-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)43-40-41-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h5-8,11-14,17-19,21-22,24-25,27-29,32,34,38,42,48-49,56H,3-4,9-10,15-16,20,23,26,30-31,33,35-37,39-41,43-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,28-18-,29-27-,34-32-,42-38- |
| InChIKey | IDKMXZKBMUJMSA-GCFZHOGBNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC(CCCCC(=O)NCC(=O)NC(CO)C(O)=O)\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 |