| SpectraBase Compound ID | Hy0PlDx4DmH |
|---|---|
| InChI | InChI=1S/C49H95NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-36-40-44-49(54)55-46(41-37-33-30-28-14-12-10-8-6-4-2)42-38-34-32-35-39-43-47(51)50-45-48(52)53/h46H,3-45H2,1-2H3,(H,50,51)(H,52,53) |
| InChIKey | NUHPOPHTHIVUAU-UHFFFAOYNA-N |
| Mol Weight | 778.3 g/mol |
| Molecular Formula | C49H95NO5 |
| Exact Mass | 777.721025 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4ZejBfdHIwk |
|---|---|
| Name | NAGly 26:0/21:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 777.721025158 u |
| Formula | C49H95NO5 |
| InChI | InChI=1S/C49H95NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-36-40-44-49(54)55-46(41-37-33-30-28-14-12-10-8-6-4-2)42-38-34-32-35-39-43-47(51)50-45-48(52)53/h46H,3-45H2,1-2H3,(H,50,51)(H,52,53) |
| InChIKey | NUHPOPHTHIVUAU-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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 | OC(=O)CN%20.CCCCCCCCCCCCC%10CCCCCCCC(=O)%20.CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |