SpectraBase Compound ID | 5fymCXvFUbO |
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InChI | InChI=1S/C37H64O5/c1-5-6-7-8-9-10-11-12-13-14-15-35(41)42-28-22-23-36(3)27(24-28)17-18-29-31-20-19-30(26(2)16-21-34(39)40)37(31,4)33(38)25-32(29)36/h26-33,38H,5-25H2,1-4H3,(H,39,40) |
InChIKey | IMZCAVAAKKQLFX-UHFFFAOYNA-N |
Mol Weight | 588.9 g/mol |
Molecular Formula | C37H64O5 |
Exact Mass | 588.475375 g/mol |
SpectraBase Spectrum ID | 3ZHJTXL4wmn |
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Name | ST 24:1;O4/13:0 |
Classification | Sterol Lipids [ST] |
Comments | Esterified deoxycholic acid |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 588.475375156 u |
Formula | C37H64O5 |
InChI | InChI=1S/C37H64O5/c1-5-6-7-8-9-10-11-12-13-14-15-35(41)42-28-22-23-36(3)27(24-28)17-18-29-31-20-19-30(26(2)16-21-34(39)40)37(31,4)33(38)25-32(29)36/h26-33,38H,5-25H2,1-4H3,(H,39,40) |
InChIKey | IMZCAVAAKKQLFX-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-H]- |
SMILES | CCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=O)C4(C)C(O)CC23)C1 |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |