| SpectraBase Compound ID | Cwb7p1Oc4GE |
|---|---|
| InChI | InChI=1S/C39H70O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-8-6-4-2/h12-13,15-16,18-19,37,40H,3-11,14,17,20-36H2,1-2H3/b13-12-,16-15-,19-18- |
| InChIKey | PHDXFGKEFPXZKF-LJURNQLPNA-N |
| Mol Weight | 619.0 g/mol |
| Molecular Formula | C39H70O5 |
| Exact Mass | 618.522325 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1uBcXGCvaRx |
|---|---|
| Name | DG 36:3 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 618.522325349 u |
| Formula | C39H70O5 |
| InChI | InChI=1S/C39H70O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-8-6-4-2/h12-13,15-16,18-19,37,40H,3-11,14,17,20-36H2,1-2H3/b13-12-,16-15-,19-18- |
| InChIKey | PHDXFGKEFPXZKF-LJURNQLPNA-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+Na]+ |
| SMILES | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |