| SpectraBase Compound ID | 5OxAprNLke8 |
|---|---|
| InChI | InChI=1S/C41H78N2O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-25-29-35-40(45)48-37(31-26-22-10-8-6-4-2)32-27-23-21-24-28-34-39(44)43-38(41(46)47)33-30-36-42/h15-16,37-38H,3-14,17-36,42H2,1-2H3,(H,43,44)(H,46,47)/b16-15- |
| InChIKey | OMTRBLPYPQSYDC-NXVVXOECNA-N |
| Mol Weight | 679.1 g/mol |
| Molecular Formula | C41H78N2O5 |
| Exact Mass | 678.591074 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IFotQkUR6Go |
|---|---|
| Name | NAOrn 19:1/17:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 678.591073615 u |
| Formula | C41H78N2O5 |
| InChI | InChI=1S/C41H78N2O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-25-29-35-40(45)48-37(31-26-22-10-8-6-4-2)32-27-23-21-24-28-34-39(44)43-38(41(46)47)33-30-36-42/h15-16,37-38H,3-14,17-36,42H2,1-2H3,(H,43,44)(H,46,47)/b16-15- |
| InChIKey | OMTRBLPYPQSYDC-NXVVXOECNA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)NC(CCCN)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |