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DG 27:0_22:4

View entire compound with spectra: 1 MS (LC)

DG 27:0_22:4
SpectraBase Compound ID KEcuLN5lV5R
InChI InChI=1S/C52H94O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-46-51(54)56-49-50(48-53)57-52(55)47-45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,31,50,53H,3-5,7,9-11,13,15-17,19,21-27,29-30,32-49H2,1-2H3/b8-6-,14-12-,20-18-,31-28-
InChIKey LKJYGRSCMJJRJP-XQEVRYHINA-N
Mol Weight 799.3 g/mol
Molecular Formula C52H94O5
Exact Mass 798.710126 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID IsmuuEapNhw
Name DG 27:0_22:4
Classification Glycerolipids [GL]
Comments Diacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 798.710126122 u
Formula C52H94O5
InChI InChI=1S/C52H94O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-46-51(54)56-49-50(48-53)57-52(55)47-45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,31,50,53H,3-5,7,9-11,13,15-17,19,21-27,29-30,32-49H2,1-2H3/b8-6-,14-12-,20-18-,31-28-
InChIKey LKJYGRSCMJJRJP-XQEVRYHINA-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 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC\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