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DG O-21:2_28:2
SpectraBase Compound ID Z9Q9S1FSta
InChI InChI=1S/C52H96O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-52(54)56-51(49-53)50-55-48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,51,53H,3-13,18-19,24-50H2,1-2H3/b16-14-,17-15-,22-20-,23-21-
InChIKey YQSVQMUURAJYCS-ZPPAUJSGNA-N
Mol Weight 785.3 g/mol
Molecular Formula C52H96O4
Exact Mass 784.730862 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID AtfXaOnDR0d
Name DG O-21:2_28:2
Classification Glycerolipids [GL]
Comments Ether-linked diacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 784.730861567 u
Formula C52H96O4
InChI InChI=1S/C52H96O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-52(54)56-51(49-53)50-55-48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,51,53H,3-13,18-19,24-50H2,1-2H3/b16-14-,17-15-,22-20-,23-21-
InChIKey YQSVQMUURAJYCS-ZPPAUJSGNA-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 CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCC\C=C/C\C=C/CCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES