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DGDG O-22:1_24:3
SpectraBase Compound ID 59XlOS6gySd
InChI InChI=1S/C61H110O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-53(63)73-50(47-70-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2)48-71-60-59(69)57(67)55(65)52(75-60)49-72-61-58(68)56(66)54(64)51(46-62)74-61/h15,17-18,20-21,23,26,28,50-52,54-62,64-69H,3-14,16,19,22,24-25,27,29-49H2,1-2H3/b17-15-,20-18-,23-21-,28-26-
InChIKey BENROKQBWHBLHG-SHOSKXCVNA-N
Mol Weight 1067.5 g/mol
Molecular Formula C61H110O14
Exact Mass 1066.789558 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID C9ncsaRZ7qK
Name DGDG O-22:1_24:3
Classification Glycerolipids [GL]
Comments Ether-linked digalactosyldiacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1066.789558208 u
Formula C61H110O14
InChI InChI=1S/C61H110O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-53(63)73-50(47-70-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2)48-71-60-59(69)57(67)55(65)52(75-60)49-72-61-58(68)56(66)54(64)51(46-62)74-61/h15,17-18,20-21,23,26,28,50-52,54-62,64-69H,3-14,16,19,22,24-25,27,29-49H2,1-2H3/b17-15-,20-18-,23-21-,28-26-
InChIKey BENROKQBWHBLHG-SHOSKXCVNA-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 CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES