| SpectraBase Compound ID | 3RKL0uage0P |
|---|---|
| InChI | InChI=1S/C41H78O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-27-31-35-39(36-32-28-26-29-33-37-40(42)43)45-41(44)38-34-30-25-23-21-16-14-12-10-8-6-4-2/h12,14,39H,3-11,13,15-38H2,1-2H3,(H,42,43)/b14-12- |
| InChIKey | CFEQKIWTOVRIAK-OWBHPGMINA-N |
| Mol Weight | 635.1 g/mol |
| Molecular Formula | C41H78O4 |
| Exact Mass | 634.590011 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | awpjboYS6s |
|---|---|
| Name | FAHFA 15:1/26:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 634.590010988 u |
| Formula | C41H78O4 |
| InChI | InChI=1S/C41H78O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-27-31-35-39(36-32-28-26-29-33-37-40(42)43)45-41(44)38-34-30-25-23-21-16-14-12-10-8-6-4-2/h12,14,39H,3-11,13,15-38H2,1-2H3,(H,42,43)/b14-12- |
| InChIKey | CFEQKIWTOVRIAK-OWBHPGMINA-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 | CCCCCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCC\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |