| SpectraBase Spectrum ID |
AvWFjyILaqL |
| Name |
ST 27:1;O;Hex;FA 24:4 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl cholesterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
890.699955360 u |
| Formula |
C57H94O7 |
| InChI |
InChI=1S/C57H94O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-51(58)62-41-50-52(59)53(60)54(61)55(64-50)63-45-36-38-56(5)44(40-45)32-33-46-48-35-34-47(43(4)30-28-29-42(2)3)57(48,6)39-37-49(46)56/h8-9,11-12,14-15,17-18,32,42-43,45-50,52-55,59-61H,7,10,13,16,19-31,33-41H2,1-6H3/b9-8-,12-11-,15-14-,18-17- |
| InChIKey |
OYFFVVPRNIRAGM-GKFVBPDJNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=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 |
