| SpectraBase Compound ID | 4W2AVbh24Qx |
|---|---|
| InChI | InChI=1S/C55H98O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h30,40-41,43-48,50-53,57-59H,7-29,31-39H2,1-6H3 |
| InChIKey | NVDTXJPPHULIAQ-UHFFFAOYNA-N |
| Mol Weight | 871.4 g/mol |
| Molecular Formula | C55H98O7 |
| Exact Mass | 870.731255 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KVC2bqDd43x |
|---|---|
| Name | ST 27:1;O;Hex;FA 22:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl cholesterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 870.731255489 u |
| Formula | C55H98O7 |
| InChI | InChI=1S/C55H98O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h30,40-41,43-48,50-53,57-59H,7-29,31-39H2,1-6H3 |
| InChIKey | NVDTXJPPHULIAQ-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=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 |