| SpectraBase Compound ID | 3WkskPm3q5T |
|---|---|
| InChI | InChI=1S/C49H94N2O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33-37-43-48(53)56-45(39-34-30-27-25-23-21-18-16-14-12-10-8-6-4-2)40-35-31-29-32-36-42-47(52)51-46(49(54)55)41-38-44-50/h19-20,45-46H,3-18,21-44,50H2,1-2H3,(H,51,52)(H,54,55)/b20-19- |
| InChIKey | SSHOZJQKJONXKN-VXPUYCOJNA-N |
| Mol Weight | 791.3 g/mol |
| Molecular Formula | C49H94N2O5 |
| Exact Mass | 790.716274 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Cs9hL78KMei |
|---|---|
| Name | NAOrn 19:1/25:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 790.716274130 u |
| Formula | C49H94N2O5 |
| InChI | InChI=1S/C49H94N2O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33-37-43-48(53)56-45(39-34-30-27-25-23-21-18-16-14-12-10-8-6-4-2)40-35-31-29-32-36-42-47(52)51-46(49(54)55)41-38-44-50/h19-20,45-46H,3-18,21-44,50H2,1-2H3,(H,51,52)(H,54,55)/b20-19- |
| InChIKey | SSHOZJQKJONXKN-VXPUYCOJNA-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 | CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |