| SpectraBase Compound ID | LoPnQgk5F8k |
|---|---|
| InChI | InChI=1S/C42H68N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-36-41(46)49-38(32-27-23-21-19-12-10-8-6-4-2)33-28-25-26-29-35-40(45)44-39(42(47)48)34-31-37-43/h5,7,11,13,15-16,18-21,24,27,30,32,38-39H,3-4,6,8-10,12,14,17,22-23,25-26,28-29,31,33-37,43H2,1-2H3,(H,44,45)(H,47,48)/b7-5-,13-11-,16-15-,20-18-,21-19-,30-24-,32-27- |
| InChIKey | XHCXWHHZQAZMKA-DDTJXDAWNA-N |
| Mol Weight | 681.0 g/mol |
| Molecular Formula | C42H68N2O5 |
| Exact Mass | 680.512823 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9905GszPogr |
|---|---|
| Name | NAOrn 18:5/19:2 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 680.512823293 u |
| Formula | C42H68N2O5 |
| InChI | InChI=1S/C42H68N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-36-41(46)49-38(32-27-23-21-19-12-10-8-6-4-2)33-28-25-26-29-35-40(45)44-39(42(47)48)34-31-37-43/h5,7,11,13,15-16,18-21,24,27,30,32,38-39H,3-4,6,8-10,12,14,17,22-23,25-26,28-29,31,33-37,43H2,1-2H3,(H,44,45)(H,47,48)/b7-5-,13-11-,16-15-,20-18-,21-19-,30-24-,32-27- |
| InChIKey | XHCXWHHZQAZMKA-DDTJXDAWNA-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 | CCCCCC\C=C/C\C=C/C(CCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)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 |