| SpectraBase Compound ID | 4lciNWc5LBt |
|---|---|
| InChI | InChI=1S/C39H76N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-27-33-38(43)46-35(29-24-8-6-4-2)30-25-22-23-26-32-37(42)41-36(39(44)45)31-28-34-40/h35-36H,3-34,40H2,1-2H3,(H,41,42)(H,44,45) |
| InChIKey | SICXDIDFVUADQV-UHFFFAOYNA-N |
| Mol Weight | 653.0 g/mol |
| Molecular Formula | C39H76N2O5 |
| Exact Mass | 652.575424 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 4XmpUNB9PSh |
|---|---|
| Name | NAOrn 20:0/14:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 652.575423550 u |
| Formula | C39H76N2O5 |
| InChI | InChI=1S/C39H76N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-27-33-38(43)46-35(29-24-8-6-4-2)30-25-22-23-26-32-37(42)41-36(39(44)45)31-28-34-40/h35-36H,3-34,40H2,1-2H3,(H,41,42)(H,44,45) |
| InChIKey | SICXDIDFVUADQV-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCC(=O)NC(CCCN)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |