| SpectraBase Compound ID | IW5wEmOKi7F |
|---|---|
| InChI | InChI=1S/C51H82N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-45-50(55)58-47(41-36-33-31-29-27-14-12-10-8-6-4-2)42-37-35-38-44-49(54)53-48(51(56)57)43-40-46-52/h5-8,11-14,16-17,19-20,22-23,29,31,36,41,47-48H,3-4,9-10,15,18,21,24-28,30,32-35,37-40,42-46,52H2,1-2H3,(H,53,54)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,17-16-,20-19-,23-22-,31-29-,41-36- |
| InChIKey | ADOKWSPGPQCIGX-KRLDVILCNA-N |
| Mol Weight | 803.2 g/mol |
| Molecular Formula | C51H82N2O5 |
| Exact Mass | 802.622374 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | wIqjAelpm5 |
|---|---|
| Name | NAOrn 26:5/20:4 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 802.622373743 u |
| Formula | C51H82N2O5 |
| InChI | InChI=1S/C51H82N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-45-50(55)58-47(41-36-33-31-29-27-14-12-10-8-6-4-2)42-37-35-38-44-49(54)53-48(51(56)57)43-40-46-52/h5-8,11-14,16-17,19-20,22-23,29,31,36,41,47-48H,3-4,9-10,15,18,21,24-28,30,32-35,37-40,42-46,52H2,1-2H3,(H,53,54)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,17-16-,20-19-,23-22-,31-29-,41-36- |
| InChIKey | ADOKWSPGPQCIGX-KRLDVILCNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC(CCCCCC(=O)NC(CCCN)C(O)=O)\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 |