| SpectraBase Compound ID | 7wnS6ToshkJ |
|---|---|
| InChI | InChI=1S/C46H78O7/c1-7-8-9-10-11-12-13-14-15-16-20-40(47)51-30-39-41(48)42(49)43(50)44(53-39)52-34-25-27-45(5)33(29-34)21-22-35-37-24-23-36(32(4)19-17-18-31(2)3)46(37,6)28-26-38(35)45/h9-10,21,31-32,34-39,41-44,48-50H,7-8,11-20,22-30H2,1-6H3/b10-9- |
| InChIKey | XBZUJFILPUTOHY-KTKRTIGZNA-N |
| Mol Weight | 743.1 g/mol |
| Molecular Formula | C46H78O7 |
| Exact Mass | 742.574755 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Clpzn43qaFv |
|---|---|
| Name | ST 27:1;O;Hex;FA 13:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl cholesterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 742.574754845 u |
| Formula | C46H78O7 |
| InChI | InChI=1S/C46H78O7/c1-7-8-9-10-11-12-13-14-15-16-20-40(47)51-30-39-41(48)42(49)43(50)44(53-39)52-34-25-27-45(5)33(29-34)21-22-35-37-24-23-36(32(4)19-17-18-31(2)3)46(37,6)28-26-38(35)45/h9-10,21,31-32,34-39,41-44,48-50H,7-8,11-20,22-30H2,1-6H3/b10-9- |
| InChIKey | XBZUJFILPUTOHY-KTKRTIGZNA-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 | CCC\C=C/CCCCCCCC(=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 |