| SpectraBase Compound ID | 3wf0AQz2z0s |
|---|---|
| InChI | InChI=1S/C52H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)37(5)24-25-38(9-2)36(3)4/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2,1-7H3/b16-15- |
| InChIKey | CGBDHCBMHQMGSC-NXVVXOECNA-N |
| Mol Weight | 827.3 g/mol |
| Molecular Formula | C52H90O7 |
| Exact Mass | 826.668655 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GRa9UT5tT63 |
|---|---|
| Name | ST 29:1;O;Hex;FA 17:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl sitosterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 826.668655231 u |
| Formula | C52H90O7 |
| InChI | InChI=1S/C52H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)37(5)24-25-38(9-2)36(3)4/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2,1-7H3/b16-15- |
| InChIKey | CGBDHCBMHQMGSC-NXVVXOECNA-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 | CCCCCCC\C=C/CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |