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DGDG O-18:3_18:3
SpectraBase Compound ID Hqvic5t0AGa
InChI InChI=1S/C51H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-60-37-40(63-43(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-61-50-49(59)47(57)45(55)42(65-50)39-62-51-48(58)46(56)44(54)41(36-52)64-51/h5-8,11-14,17-20,40-42,44-52,54-59H,3-4,9-10,15-16,21-39H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
InChIKey KUIUKAOVJYZEPX-YTWBPVBXNA-N
Mol Weight 923.2 g/mol
Molecular Formula C51H86O14
Exact Mass 922.601757 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID Crk4m2UKK0D
Name DGDG O-18:3_18:3
Classification Glycerolipids [GL]
Comments Ether-linked digalactosyldiacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 922.601757435 u
Formula C51H86O14
InChI InChI=1S/C51H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-60-37-40(63-43(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-61-50-49(59)47(57)45(55)42(65-50)39-62-51-48(58)46(56)44(54)41(36-52)64-51/h5-8,11-14,17-20,40-42,44-52,54-59H,3-4,9-10,15-16,21-39H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
InChIKey KUIUKAOVJYZEPX-YTWBPVBXNA-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 CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\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