| SpectraBase Compound ID | Dpn6vzLmaFM |
|---|---|
| InChI | InChI=1S/C47H80O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h10-11,22,32-33,35-40,42-45,49-51H,7-9,12-21,23-31H2,1-6H3/b11-10- |
| InChIKey | FYZCZIVRTUBKJF-KHPPLWFENA-N |
| Mol Weight | 757.2 g/mol |
| Molecular Formula | C47H80O7 |
| Exact Mass | 756.590405 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9lxtV6G23bh |
|---|---|
| Name | ST 27:1;O;Hex;FA 14:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl cholesterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 756.590404909 u |
| Formula | C47H80O7 |
| InChI | InChI=1S/C47H80O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h10-11,22,32-33,35-40,42-45,49-51H,7-9,12-21,23-31H2,1-6H3/b11-10- |
| InChIKey | FYZCZIVRTUBKJF-KHPPLWFENA-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 | CCCC\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 |