| SpectraBase Spectrum ID |
3EcKhI1l1I6 |
| Name |
ST 24:1;O3;G/26:6 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
799.611474707 u |
| Formula |
C52H81NO5 |
| InChI |
InChI=1S/C52H81NO5/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(57)58-43-35-37-51(3)42(39-43)30-31-44-46-33-32-45(52(46,4)38-36-47(44)51)41(2)29-34-48(54)53-40-49(55)56/h6-7,9-10,12-13,15-16,18-19,21-22,41-47H,5,8,11,14,17,20,23-40H2,1-4H3,(H,53,54)(H,55,56)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- |
| InChIKey |
HNUYVIDOOKYXTE-WSDBEMKQNA-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/C\C=C/C\C=C/CCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)CCC23)C1 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
