| SpectraBase Compound ID | 7xiS3v4OpPT |
|---|---|
| InChI | InChI=1S/C42H72O7/c1-7-8-9-10-11-12-16-36(43)47-26-35-37(44)38(45)39(46)40(49-35)48-30-21-23-41(5)29(25-30)17-18-31-33-20-19-32(28(4)15-13-14-27(2)3)42(33,6)24-22-34(31)41/h17,27-28,30-35,37-40,44-46H,7-16,18-26H2,1-6H3 |
| InChIKey | AOVYSMXSNWSNKP-UHFFFAOYNA-N |
| Mol Weight | 689.0 g/mol |
| Molecular Formula | C42H72O7 |
| Exact Mass | 688.527805 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5ZTU1KFxEgo |
|---|---|
| Name | ST 27:1;O;Hex;FA 9:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl cholesterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 688.527804651 u |
| Formula | C42H72O7 |
| InChI | InChI=1S/C42H72O7/c1-7-8-9-10-11-12-16-36(43)47-26-35-37(44)38(45)39(46)40(49-35)48-30-21-23-41(5)29(25-30)17-18-31-33-20-19-32(28(4)15-13-14-27(2)3)42(33,6)24-22-34(31)41/h17,27-28,30-35,37-40,44-46H,7-16,18-26H2,1-6H3 |
| InChIKey | AOVYSMXSNWSNKP-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 | CCCCCCCCC(=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 |