| SpectraBase Compound ID | ItnM0IaPfid |
|---|---|
| InChI | InChI=1S/C49H82N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-37-43-48(53)56-45(39-34-30-28-12-10-8-6-4-2)40-35-32-33-36-42-47(52)51-46(49(54)55)41-38-44-50/h5,7,11,13,15-16,18-19,21-22,24-25,34,39,45-46H,3-4,6,8-10,12,14,17,20,23,26-33,35-38,40-44,50H2,1-2H3,(H,51,52)(H,54,55)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,39-34- |
| InChIKey | VQVAEDMPJJUAMN-QGIVVNIANA-N |
| Mol Weight | 779.2 g/mol |
| Molecular Formula | C49H82N2O5 |
| Exact Mass | 778.622374 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6QJ9Umx4p5U |
|---|---|
| Name | NAOrn 26:6/18:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 778.622373743 u |
| Formula | C49H82N2O5 |
| InChI | InChI=1S/C49H82N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-37-43-48(53)56-45(39-34-30-28-12-10-8-6-4-2)40-35-32-33-36-42-47(52)51-46(49(54)55)41-38-44-50/h5,7,11,13,15-16,18-19,21-22,24-25,34,39,45-46H,3-4,6,8-10,12,14,17,20,23,26-33,35-38,40-44,50H2,1-2H3,(H,51,52)(H,54,55)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,39-34- |
| InChIKey | VQVAEDMPJJUAMN-QGIVVNIANA-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 | CCCCCCCC\C=C/C(CCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCC\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 |