| SpectraBase Compound ID | 3S0OF8nd4va |
|---|---|
| InChI | InChI=1S/C52H90O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-46(53)57-36-45-47(54)48(55)49(56)50(59-45)58-40-31-33-51(5)39(35-40)27-28-41-43-30-29-42(38(4)25-23-24-37(2)3)52(43,6)34-32-44(41)51/h15-16,27,37-38,40-45,47-50,54-56H,7-14,17-26,28-36H2,1-6H3/b16-15- |
| InChIKey | BPTNPUCWEVFTIC-NXVVXOECNA-N |
| Mol Weight | 827.3 g/mol |
| Molecular Formula | C52H90O7 |
| Exact Mass | 826.668655 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9SXvIO57mdJ |
|---|---|
| Name | ST 27:1;O;Hex;FA 19:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl cholesterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 826.668655231 u |
| Formula | C52H90O7 |
| InChI | InChI=1S/C52H90O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-46(53)57-36-45-47(54)48(55)49(56)50(59-45)58-40-31-33-51(5)39(35-40)27-28-41-43-30-29-42(38(4)25-23-24-37(2)3)52(43,6)34-32-44(41)51/h15-16,27,37-38,40-45,47-50,54-56H,7-14,17-26,28-36H2,1-6H3/b16-15- |
| InChIKey | BPTNPUCWEVFTIC-NXVVXOECNA-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 | CCCCCCCCC\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 |