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DG O-25:0_18:5

View entire compound with spectra: 1 MS (LC)

DG O-25:0_18:5
SpectraBase Compound ID 3xcT06nYSo7
InChI InChI=1S/C46H82O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49-44-45(43-47)50-46(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,31,33,37,39,45,47H,3-5,7,9-11,13,15-17,19-26,28-30,32,34-36,38,40-44H2,1-2H3/b8-6-,14-12-,27-18-,33-31-,39-37-
InChIKey ZAKIWPSNKXHCOI-ZVUVGAHONA-N
Mol Weight 699.2 g/mol
Molecular Formula C46H82O4
Exact Mass 698.621311 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 7Ruv3dEeRxl
Name DG O-25:0_18:5
Classification Glycerolipids [GL]
Comments Ether-linked diacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 698.621311116 u
Formula C46H82O4
InChI InChI=1S/C46H82O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49-44-45(43-47)50-46(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,31,33,37,39,45,47H,3-5,7,9-11,13,15-17,19-26,28-30,32,34-36,38,40-44H2,1-2H3/b8-6-,14-12-,27-18-,33-31-,39-37-
InChIKey ZAKIWPSNKXHCOI-ZVUVGAHONA-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 CCCCCCCCCCCCCCCCCCCCCCCCCOCC(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