| SpectraBase Compound ID | 2wcydRa4uvx |
|---|---|
| InChI | InChI=1S/C51H86N2O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-39-45-50(55)58-47(41-36-32-29-27-25-23-16-14-12-10-8-6-4-2)42-37-33-31-34-38-44-49(54)53-48(51(56)57)43-40-46-52/h5,7,11,13,17-18,20-21,24,26-27,29-30,35,47-48H,3-4,6,8-10,12,14-16,19,22-23,25,28,31-34,36-46,52H2,1-2H3,(H,53,54)(H,56,57)/b7-5-,13-11-,18-17-,21-20-,26-24-,29-27-,35-30- |
| InChIKey | ATRIFKRCRVSECR-RLYPBZABNA-N |
| Mol Weight | 807.3 g/mol |
| Molecular Formula | C51H86N2O5 |
| Exact Mass | 806.653674 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CkAf3YTy8nF |
|---|---|
| Name | NAOrn 22:6/24:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 806.653673872 u |
| Formula | C51H86N2O5 |
| InChI | InChI=1S/C51H86N2O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-39-45-50(55)58-47(41-36-32-29-27-25-23-16-14-12-10-8-6-4-2)42-37-33-31-34-38-44-49(54)53-48(51(56)57)43-40-46-52/h5,7,11,13,17-18,20-21,24,26-27,29-30,35,47-48H,3-4,6,8-10,12,14-16,19,22-23,25,28,31-34,36-46,52H2,1-2H3,(H,53,54)(H,56,57)/b7-5-,13-11-,18-17-,21-20-,26-24-,29-27-,35-30- |
| InChIKey | ATRIFKRCRVSECR-RLYPBZABNA-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 | CCCCCCCCCC\C=C/CCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CC\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 |