| SpectraBase Spectrum ID |
t8qZoyKHcL |
| Name |
ST 24:1;O4;T/26:3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
871.635975377 u |
| Formula |
C52H89NO7S |
| InChI |
InChI=1S/C52H89NO7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-50(56)60-43-35-36-51(3)42(39-43)30-31-44-46-33-32-45(52(46,4)48(54)40-47(44)51)41(2)29-34-49(55)53-37-38-61(57,58)59/h11-12,14-15,17-18,41-48,54H,5-10,13,16,19-40H2,1-4H3,(H,53,55)(H,57,58,59)/b12-11-,15-14-,18-17- |
| InChIKey |
VBHBUUDKIQLGOS-IHDWIWDKNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(O)(=O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
