| SpectraBase Compound ID | 8d8QYpIZlyF |
|---|---|
| InChI | InChI=1S/C51H90O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h26,36-37,39-44,46-49,53-55H,7-25,27-35H2,1-6H3 |
| InChIKey | XSCMDIQMJDGQHD-UHFFFAOYNA-N |
| Mol Weight | 815.3 g/mol |
| Molecular Formula | C51H90O7 |
| Exact Mass | 814.668655 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DQqmIe1b40g |
|---|---|
| Name | ST 27:1;O;Hex;FA 18:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl cholesterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 814.668655231 u |
| Formula | C51H90O7 |
| InChI | InChI=1S/C51H90O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h26,36-37,39-44,46-49,53-55H,7-25,27-35H2,1-6H3 |
| InChIKey | XSCMDIQMJDGQHD-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 | CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |