| SpectraBase Compound ID | AR8x9qTqLMB |
|---|---|
| InChI | InChI=1S/C47H83NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-45(53)54-37-30-31-46(3)36(32-37)25-26-38-40-28-27-39(47(40,4)42(49)33-41(38)46)35(2)24-29-43(50)48-34-44(51)52/h35-42,49H,5-34H2,1-4H3,(H,48,50)(H,51,52) |
| InChIKey | OVKVNJJVABDWMR-UHFFFAOYNA-N |
| Mol Weight | 758.2 g/mol |
| Molecular Formula | C47H83NO6 |
| Exact Mass | 757.622039 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KgCTSfrJq1f |
|---|---|
| Name | ST 24:1;O4;G/21:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 757.622039391 u |
| Formula | C47H83NO6 |
| InChI | InChI=1S/C47H83NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-45(53)54-37-30-31-46(3)36(32-37)25-26-38-40-28-27-39(47(40,4)42(49)33-41(38)46)35(2)24-29-43(50)48-34-44(51)52/h35-42,49H,5-34H2,1-4H3,(H,48,50)(H,51,52) |
| InChIKey | OVKVNJJVABDWMR-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |