| SpectraBase Spectrum ID |
3gTLFewwHYH |
| Name |
ST 24:1;O4;T/22:4 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
813.557725055 u |
| Formula |
C48H79NO7S |
| InChI |
InChI=1S/C48H79NO7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-46(52)56-39-31-32-47(3)38(35-39)26-27-40-42-29-28-41(48(42,4)44(50)36-43(40)47)37(2)25-30-45(51)49-33-34-57(53,54)55/h6-7,9-10,12-13,15-16,37-44,50H,5,8,11,14,17-36H2,1-4H3,(H,49,51)(H,53,54,55)/b7-6-,10-9-,13-12-,16-15- |
| InChIKey |
IYAZZFJZDRVKHC-DOFZRALJNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=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 |
