| SpectraBase Compound ID | CSLKou14VZF |
|---|---|
| InChI | InChI=1S/C65H106O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-74-51-54(52-75-64-63(73)61(71)59(69)56(79-64)53-76-65-62(72)60(70)58(68)55(50-66)78-65)77-57(67)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,27,29-30,32-33,35,39,41,54-56,58-66,68-73H,3-4,6,8-10,12,14-15,20-21,26,28,31,34,36-38,40,42-53H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,29-27-,32-30-,35-33-,41-39- |
| InChIKey | ZDYOEWLOUMMSGC-LRLICVDPNA-N |
| Mol Weight | 1111.5 g/mol |
| Molecular Formula | C65H106O14 |
| Exact Mass | 1110.758258 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | H6s3X7oGmiP |
|---|---|
| Name | DGDG O-26:7_24:3 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1110.758258079 u |
| Formula | C65H106O14 |
| InChI | InChI=1S/C65H106O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-74-51-54(52-75-64-63(73)61(71)59(69)56(79-64)53-76-65-62(72)60(70)58(68)55(50-66)78-65)77-57(67)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,27,29-30,32-33,35,39,41,54-56,58-66,68-73H,3-4,6,8-10,12,14-15,20-21,26,28,31,34,36-38,40,42-53H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,29-27-,32-30-,35-33-,41-39- |
| InChIKey | ZDYOEWLOUMMSGC-LRLICVDPNA-N |
| Ion Polarity | N |
| 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+HCOO]- |
| SMILES | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |