| SpectraBase Compound ID | 1UGGQZKAB83 |
|---|---|
| InChI | InChI=1S/C38H66O2/c1-7-8-9-10-11-12-13-14-18-36(39)40-31-23-25-37(5)30(27-31)19-20-32-34-22-21-33(29(4)17-15-16-28(2)3)38(34,6)26-24-35(32)37/h19,28-29,31-35H,7-18,20-27H2,1-6H3 |
| InChIKey | FKKYQVGVWVTATD-UHFFFAOYNA-N |
| Mol Weight | 554.9 g/mol |
| Molecular Formula | C38H66O2 |
| Exact Mass | 554.506281 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Hp8ejrD78vi |
|---|---|
| Name | CE 11:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Cholesterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 554.506281363 u |
| Formula | C38H66O2 |
| InChI | InChI=1S/C38H66O2/c1-7-8-9-10-11-12-13-14-18-36(39)40-31-23-25-37(5)30(27-31)19-20-32-34-22-21-33(29(4)17-15-16-28(2)3)38(34,6)26-24-35(32)37/h19,28-29,31-35H,7-18,20-27H2,1-6H3 |
| InChIKey | FKKYQVGVWVTATD-UHFFFAOYNA-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+NH4]+ |
| SMILES | CCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |