| SpectraBase Compound ID | 6biLPAhGZVp |
|---|---|
| InChI | InChI=1S/C40H67NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-38(46)47-30-23-24-39(3)29(25-30)18-19-31-33-21-20-32(40(33,4)35(42)26-34(31)39)28(2)17-22-36(43)41-27-37(44)45/h8-9,28-35,42H,5-7,10-27H2,1-4H3,(H,41,43)(H,44,45)/b9-8- |
| InChIKey | ZHBQWHJMDNKKGY-HJWRWDBZNA-N |
| Mol Weight | 658.0 g/mol |
| Molecular Formula | C40H67NO6 |
| Exact Mass | 657.496839 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KkpwQflir3k |
|---|---|
| Name | ST 24:1;O4;G/14:1 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 657.496838875 u |
| Formula | C40H67NO6 |
| InChI | InChI=1S/C40H67NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-38(46)47-30-23-24-39(3)29(25-30)18-19-31-33-21-20-32(40(33,4)35(42)26-34(31)39)28(2)17-22-36(43)41-27-37(44)45/h8-9,28-35,42H,5-7,10-27H2,1-4H3,(H,41,43)(H,44,45)/b9-8- |
| InChIKey | ZHBQWHJMDNKKGY-HJWRWDBZNA-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 | CCCC\C=C/CCCCCCCC(=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 |