| SpectraBase Spectrum ID |
Le3zDOvela4 |
| Name |
ST 24:1;O4;T/20:4 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
785.526424926 u |
| Formula |
C46H75NO7S |
| InChI |
InChI=1S/C46H75NO7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-44(50)54-37-29-30-45(3)36(33-37)24-25-38-40-27-26-39(46(40,4)42(48)34-41(38)45)35(2)23-28-43(49)47-31-32-55(51,52)53/h6-7,9-10,12-13,15-16,35-42,48H,5,8,11,14,17-34H2,1-4H3,(H,47,49)(H,51,52,53)/b7-6-,10-9-,13-12-,16-15- |
| InChIKey |
XMWFQJZMRVCTOS-DOFZRALJNA-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/CCCCCCC(=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 |
