| SpectraBase Compound ID | AvacBcscyDT |
|---|---|
| InChI | InChI=1S/C47H72N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-35-41-46(51)54-43(37-32-29-27-25-23-14-12-10-8-6-4-2)38-33-31-34-40-45(50)49-44(47(52)53)39-36-42-48/h5-8,11-14,16-17,19-20,22,24-25,27-28,30,32,37,43-44H,3-4,9-10,15,18,21,23,26,29,31,33-36,38-42,48H2,1-2H3,(H,49,50)(H,52,53)/b7-5-,8-6-,13-11-,14-12-,17-16-,20-19-,24-22-,27-25-,30-28-,37-32- |
| InChIKey | DQPBETNBDZIXGP-XRJXFVAZNA-N |
| Mol Weight | 745.1 g/mol |
| Molecular Formula | C47H72N2O5 |
| Exact Mass | 744.544123 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 99fKeJT1yre |
|---|---|
| Name | NAOrn 22:6/20:4 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 744.544123421 u |
| Formula | C47H72N2O5 |
| InChI | InChI=1S/C47H72N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-35-41-46(51)54-43(37-32-29-27-25-23-14-12-10-8-6-4-2)38-33-31-34-40-45(50)49-44(47(52)53)39-36-42-48/h5-8,11-14,16-17,19-20,22,24-25,27-28,30,32,37,43-44H,3-4,9-10,15,18,21,23,26,29,31,33-36,38-42,48H2,1-2H3,(H,49,50)(H,52,53)/b7-5-,8-6-,13-11-,14-12-,17-16-,20-19-,24-22-,27-25-,30-28-,37-32- |
| InChIKey | DQPBETNBDZIXGP-XRJXFVAZNA-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(CCCCCC(=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 |