| SpectraBase Compound ID | JCNPjRnm10K |
|---|---|
| InChI | InChI=1S/C48H80N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-36-42-47(52)55-44(38-33-29-27-25-12-10-8-6-4-2)39-34-31-32-35-41-46(51)50-45(48(53)54)40-37-43-49/h5,7,11,13,15-16,18-19,21-22,25,27,33,38,44-45H,3-4,6,8-10,12,14,17,20,23-24,26,28-32,34-37,39-43,49H2,1-2H3,(H,50,51)(H,53,54)/b7-5-,13-11-,16-15-,19-18-,22-21-,27-25-,38-33- |
| InChIKey | SDVNRCKTTVTHHL-IKDCEBDDNA-N |
| Mol Weight | 765.2 g/mol |
| Molecular Formula | C48H80N2O5 |
| Exact Mass | 764.606724 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EbfuDkCH8mh |
|---|---|
| Name | NAOrn 24:5/19:2 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 764.606723679 u |
| Formula | C48H80N2O5 |
| InChI | InChI=1S/C48H80N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-36-42-47(52)55-44(38-33-29-27-25-12-10-8-6-4-2)39-34-31-32-35-41-46(51)50-45(48(53)54)40-37-43-49/h5,7,11,13,15-16,18-19,21-22,25,27,33,38,44-45H,3-4,6,8-10,12,14,17,20,23-24,26,28-32,34-37,39-43,49H2,1-2H3,(H,50,51)(H,53,54)/b7-5-,13-11-,16-15-,19-18-,22-21-,27-25-,38-33- |
| InChIKey | SDVNRCKTTVTHHL-IKDCEBDDNA-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)CCCCCCC\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 |