| SpectraBase Compound ID | KDsDJJsS2ed |
|---|---|
| InChI | InChI=1S/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-40(42)43-35-33-37(3)28-25-27-36(2)31-32-39-38(4)29-26-34-41(39,5)6/h25,27-28,31-33H,7-24,26,29-30,34-35H2,1-6H3 |
| InChIKey | ANKAJSHLVWFYHS-UHFFFAOYSA-N |
| Mol Weight | 595.0 g/mol |
| Molecular Formula | C41H70O2 |
| Exact Mass | 594.537581 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K0AqNXCuTTm |
|---|---|
| Name | VAE 21:0 |
| Classification | Prenol Lipids [PR] |
| Comments | Vitamin A fatty acid ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 594.537581492 u |
| Formula | C41H70O2 |
| InChI | InChI=1S/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-40(42)43-35-33-37(3)28-25-27-36(2)31-32-39-38(4)29-26-34-41(39,5)6/h25,27-28,31-33H,7-24,26,29-30,34-35H2,1-6H3 |
| InChIKey | ANKAJSHLVWFYHS-UHFFFAOYSA-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 | CCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |