| SpectraBase Compound ID | 4iBSy8Klvf5 |
|---|---|
| InChI | InChI=1S/C58H104O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-52(59)63-42-51-53(60)54(61)55(62)56(65-51)64-46-37-39-57(5)45(41-46)33-34-47-49-36-35-48(44(4)31-29-30-43(2)3)58(49,6)40-38-50(47)57/h33,43-44,46-51,53-56,60-62H,7-32,34-42H2,1-6H3 |
| InChIKey | MWUPEUCGRLKJPF-UHFFFAOYNA-N |
| Mol Weight | 913.5 g/mol |
| Molecular Formula | C58H104O7 |
| Exact Mass | 912.778206 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GBwk6erDUvl |
|---|---|
| Name | ST 27:1;O;Hex;FA 25:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl cholesterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 912.778205682 u |
| Formula | C58H104O7 |
| InChI | InChI=1S/C58H104O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-52(59)63-42-51-53(60)54(61)55(62)56(65-51)64-46-37-39-57(5)45(41-46)33-34-47-49-36-35-48(44(4)31-29-30-43(2)3)58(49,6)40-38-50(47)57/h33,43-44,46-51,53-56,60-62H,7-32,34-42H2,1-6H3 |
| InChIKey | MWUPEUCGRLKJPF-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC(=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 |