| SpectraBase Compound ID | J0bbGAs2RuK |
|---|---|
| InChI | InChI=1S/C45H80O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(49)50-36-30-31-44(3)35(32-36)25-26-37-39-28-27-38(34(2)24-29-42(47)48)45(39,4)41(46)33-40(37)44/h34-41,46H,5-33H2,1-4H3,(H,47,48) |
| InChIKey | XIHCEXLMFUBJJA-UHFFFAOYNA-N |
| Mol Weight | 701.1 g/mol |
| Molecular Formula | C45H80O5 |
| Exact Mass | 700.600576 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 8qnHiu0aMfG |
|---|---|
| Name | ST 24:1;O4/21:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Esterified deoxycholic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 700.600575671 u |
| Formula | C45H80O5 |
| InChI | InChI=1S/C45H80O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(49)50-36-30-31-44(3)35(32-36)25-26-37-39-28-27-38(34(2)24-29-42(47)48)45(39,4)41(46)33-40(37)44/h34-41,46H,5-33H2,1-4H3,(H,47,48) |
| InChIKey | XIHCEXLMFUBJJA-UHFFFAOYNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCC(=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 |