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HexCer 16:2;2O/30:1;O
SpectraBase Compound ID DaonCiGPIms
InChI InChI=1S/C52H97NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-46(56)51(60)53-44(43-61-52-50(59)49(58)48(57)47(42-54)62-52)45(55)40-38-36-34-32-30-14-12-10-8-6-4-2/h22-23,30,32,38,40,44-50,52,54-59H,3-21,24-29,31,33-37,39,41-43H2,1-2H3,(H,53,60)/b23-22-,32-30+,40-38+
InChIKey QTAWVVJKLPDUJK-HRUVKIKFNA-N
Mol Weight 880.3 g/mol
Molecular Formula C52H97NO9
Exact Mass 879.716334 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 7jHllUHIDAR
Name HexCer 16:2;2O/30:1;O
Classification Sphingolipids [SP]
Comments Hexosylceramide hydroxyfatty acid-sphingosine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 879.716333698 u
Formula C52H97NO9
InChI InChI=1S/C52H97NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-46(56)51(60)53-44(43-61-52-50(59)49(58)48(57)47(42-54)62-52)45(55)40-38-36-34-32-30-14-12-10-8-6-4-2/h22-23,30,32,38,40,44-50,52,54-59H,3-21,24-29,31,33-37,39,41-43H2,1-2H3,(H,53,60)/b23-22-,32-30+,40-38+
InChIKey QTAWVVJKLPDUJK-HRUVKIKFNA-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+H]+
SMILES CCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES