| SpectraBase Spectrum ID |
Cvtx9B9IeAS |
| Name |
DG O-27:0_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
726.652611245 u |
| Formula |
C48H86O4 |
| InChI |
InChI=1S/C48H86O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-51-46-47(45-49)52-48(50)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,29,33,35,39,41,47,49H,3-5,7,9-11,13,15-17,19-28,30-32,34,36-38,40,42-46H2,1-2H3/b8-6-,14-12-,29-18-,35-33-,41-39- |
| InChIKey |
WERKHGQROUHZHE-XDNZESAXNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
