| SpectraBase Compound ID | 1ZsiOQCt2dI |
|---|---|
| InChI | InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,39,42H,3-12,14,16-18,21-38H2,1-2H3/b15-13-,20-19- |
| InChIKey | YJHNZCUHCWWVOB-SESCJMQFNA-N |
| Mol Weight | 649.1 g/mol |
| Molecular Formula | C41H76O5 |
| Exact Mass | 648.569276 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DE9jWj0vrmw |
|---|---|
| Name | DG 17:0_21:2 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 648.569275542 u |
| Formula | C41H76O5 |
| InChI | InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,39,42H,3-12,14,16-18,21-38H2,1-2H3/b15-13-,20-19- |
| InChIKey | YJHNZCUHCWWVOB-SESCJMQFNA-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 | CCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |