| SpectraBase Compound ID | 7Qz4hncK2bV |
|---|---|
| InChI | InChI=1S/C49H76N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-43-48(53)56-45(39-34-30-27-25-23-14-12-10-8-6-4-2)40-35-31-29-32-36-42-47(52)51-46(49(54)55)41-38-44-50/h5-8,11-14,16-17,19-20,22,24-25,27-28,33-34,39,45-46H,3-4,9-10,15,18,21,23,26,29-32,35-38,40-44,50H2,1-2H3,(H,51,52)(H,54,55)/b7-5-,8-6-,13-11-,14-12-,17-16-,20-19-,24-22-,27-25-,33-28-,39-34- |
| InChIKey | YEKQTVSJVVYNDX-JPXFCCRFNA-N |
| Mol Weight | 773.2 g/mol |
| Molecular Formula | C49H76N2O5 |
| Exact Mass | 772.575424 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3f0rL8b5HRP |
|---|---|
| Name | NAOrn 22:6/22:4 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 772.575423550 u |
| Formula | C49H76N2O5 |
| InChI | InChI=1S/C49H76N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-43-48(53)56-45(39-34-30-27-25-23-14-12-10-8-6-4-2)40-35-31-29-32-36-42-47(52)51-46(49(54)55)41-38-44-50/h5-8,11-14,16-17,19-20,22,24-25,27-28,33-34,39,45-46H,3-4,9-10,15,18,21,23,26,29-32,35-38,40-44,50H2,1-2H3,(H,51,52)(H,54,55)/b7-5-,8-6-,13-11-,14-12-,17-16-,20-19-,24-22-,27-25-,33-28-,39-34- |
| InChIKey | YEKQTVSJVVYNDX-JPXFCCRFNA-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/C\C=C/CCC(=O)OC(CCCCCCCC(=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 |